(2S,4S)-N-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-[(3-chlorophenyl)methyl]-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 439160
• 分子式: C30H28ClN5OS
• 平均质量: 542.09422
• 单一同位素质量: 541.17030922
• SMILES: N1([C@H](C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C[C@@H](C1)Sc1ncccn1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2)Sc1ncccn1
• InChI: InChI=1S/C30H28ClN5OS/c31-23-7-3-5-20(15-23)18-36-19-25(38-30-32-13-4-14-33-30)17-28(36)29(37)34-24-12-11-22-10-9-21-6-1-2-8-26(21)35-27(22)16-24/h1-8,11-16,25,28,35H,9-10,17-19H2,(H,34,37)/t25-,28-/m0/s1
• InChIKey: WMSHVTRZXFXTBB-LSYYVWMOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-[(3-chlorophenyl)methyl]-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-[(3-chlorophenyl)methyl]-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-4-(2-pyrimidinylthio)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.516377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.556973
• LogD (pH = 7.4): 6.453864
• Log P: 6.4938774
• 摩尔折射率: 156.4793 cm^3
• 极化性: 59.239273 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.1
• LOG S: -7.58
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6