![C41H39NO6 1-Pyrrolidinecarboxylsyre, 2-[[Bis (4-methoxyphenyl) phenylm ethoxy] methyl] -4-hydroxy-, 9H-fluoren-9-ylmethylester, (2S, 4R)-(9 CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H39NO6 1-Pyrrolidinecarboxylsyre, 2-[[Bis (4-methoxyphenyl) phenylm ethoxy] methyl] -4-hydroxy-, 9H-fluoren-9-ylmethylester, (2S, 4R)-(9 CI, ACI) indeholdt et billede Billede](https://cdn.globalso.com/nvchem/C41H39NO6-1-Pyrrolidinecarboxylic-acid.jpg)
C41H39NO6 1-Pyrrolidinecarboxylsyre, 2-[[Bis (4-methoxyphenyl) phenylm ethoxy] methyl] -4-hydroxy-, 9H-fluoren-9-ylmethylester, (2S, 4R)-(9 CI, ACI)
| Nøgle fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 641,75 | - |
| Kogepunkt (forudsagt) | 768,7 ± 60,0 ° C. | Tryk på: 760 Torr |
| Densitet (forudsagt) | 1,237 ± 0,06 g/cm3 | Temp: 20 ° C; Tryk på: 760 Torr |
| PKA (forudsagt) | 14,50 ± 0,40 | Mest sure temp: 25 ° C |
Kanoniske smil O = C (OCC1C = 2C = CC = CC2C = 3C = CC = CC31) N4CC (O) CC4COC (C = 5C = CC = CC5) (C6 = CC = C (OC) C = C6) C7 = CC = C (OC) C = C7
Isomere smil C (OC [C@H] 1N (C (OCC2C = 3C (C = 4C2 = CC = CC4) = CC = CC3) = O) C [C@H] (O) C1) (C5 = CC = C (OC) C = C5) (C6 = CC = C (OC) C = C6) C7 = CC = C = C7
Inchi
InChI=1S/C41H39NO6/c1-45-33-20-16-29(17-21-33)41(28-10-4-3-5-11-28,30-18-22-34(46-2)23-19-30)48-26-31-24-32(43)25-42(31)40( 44) 47-27-39-37-14-8-6-12-35 (37) 36-13-7-9-15-38 (36) 39/H3-23,31-32,39,43h, 24-27H2,1-2H3/T31-, 32+/m0/s1
Inchi Key
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2 andre navne på dette stof
1-pyrrolidinecarboxylsyre, 2-[[Bis (4-methoxyphenyl) phenylmethoxy] methyl] -4-hydroxy-, 9H-fluoren-9-ylmethylester, (2s-trans)-(zci); 9H-Fluoren-9-ylmethyl (2S, 4R) -2-[[Bis (4-methoxyphenyl) phenylmethoxy] methyl] -4-hydroxy-1-pyrrolidinecarboxylat (ACI)
| Tilgængelige egenskaber |
| Biologisk |
| Kemisk |
| Densitet |
| Lipinski |
| Strukturrelateret |
| Termisk |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 1; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 2; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 3; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 4; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 5; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 6; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 7; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 8; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 9; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Kemisk
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 7,70 x 105 | pH 1; Temp: 25 ° C. | (1) ACD |
| Koc | 7,70 x 105 | pH 2; Temp: 25 ° C. | (1) ACD |
| Koc | 7,70 x 105 | pH 3; Temp: 25 ° C. | (1) ACD |
| Koc | 7,70 x 105 | pH 4; Temp: 25 ° C. | (1) ACD |
| Koc | 7,70 x 105 | pH 5; Temp: 25 ° C. | (1) ACD |
| Koc | 7,70 x 105 | pH 6; Temp: 25 ° C. | (1) ACD |
| Koc | 7,70 x 105 | pH 7; Temp: 25 ° C. | (1) ACD |
| Koc | 7,70 x 105 | pH 8; Temp: 25 ° C. | (1) ACD |
| Koc | 7,70 x 105 | pH 9; Temp: 25 ° C. | (1) ACD |
| Koc | 7,70 x 105 | pH 10; Temp: 25 ° C. | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| logd | 8.29 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 2; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 10; Temp: 25 ° C. | (1) ACD |
| Logp | 8.289 ± 0,729 | Temp: 25 ° C. | (1) ACD |
| Masse iboende opløselighed | 4,7 x 10-6 g/l | Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 4,7 x 10-6 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 4,7 x 10-6 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 4,7 x 10-6 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 4,7 x 10-6 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 4,7 x 10-6 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 4,7 x 10-6 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 4,7 x 10-6 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 4,7 x 10-6 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 4,7 x 10-6 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 4,7 x 10-6 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 4,7 x 10-6 g/l | Ubuffet vand pH 7,00; Temp: 25 ° C. | (1) ACD |
| Molær iboende opløselighed | 7,3 x 10-9 mol/l | Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 7,3 x 10-9 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 7,3 x 10-9 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 7,3 x 10-9 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 7,3 x 10-9 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 7,3 x 10-9 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 7,3 x 10-9 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 7,3 x 10-9 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 7,3 x 10-9 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 7,3 x 10-9 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 7,3 x 10-9 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 7,3 x 10-9 mol/l | Ubuffet vand pH 7,00; Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 641,75 | ||
| PKA | 14,50 ± 0,40 | Mest sure temp: 25 ° C | (1) ACD |
| PKA | -3,24 ± 0,60 | Mest basale temp: 25 ° C | (1) ACD |
| Damptryk | 7.42 x 10-25 torr | Temp: 25 ° C. | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Densitet
| Ejendom | Værdi | Tilstand | Kilde |
| Densitet | 1,237 ± 0,06 g/cm3 | Temp: 20 ° C; Tryk på: 760 Torr | (1) ACD |
| Molvolumen | 518,4 ± 3,0 cm3/mol | Temp: 20 ° C; Tryk på: 760 Torr | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 12 | (1) ACD | |
| H acceptorer | 7 | (1) ACD | |
| H donorer | 1 | (1) ACD | |
| H donor/acceptor sum | 8 | (1) ACD | |
| Logp | 8.289 ± 0,729 | Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 641,75 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polært overfladeareal | 77,5 A2 | (1) ACD | |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Termisk
| Ejendom | Værdi | Tilstand | Kilde |
| Kogepunkt | 768,7 ± 60,0 ° C. | Tryk på: 760 Torr | (1) ACD |
| Entalpi af fordampning | 117,42 ± 3,0 kJ/mol | Tryk på: 760 Torr | (1) ACD |
| Flammepunkt | 418,7 ± 32,9 ° C. | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Spektre tilgængelige
1H NMR
13c NMR
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