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

• ChemBase编号: 597371
• 分子式: C33H32ClN3O2S
• 平均质量: 570.14408
• 单一同位素质量: 569.19037596
• SMILES: N1([C@H](C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C[C@@H](C1)Sc1ccc(cc1)OC)Cc1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)S[C@H]1C[C@H](N(C1)Cc1ccccc1Cl)C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2
• InChI: InChI=1S/C33H32ClN3O2S/c1-39-26-14-16-27(17-15-26)40-28-19-32(37(21-28)20-24-7-2-4-8-29(24)34)33(38)35-25-13-12-23-11-10-22-6-3-5-9-30(22)36-31(23)18-25/h2-9,12-18,28,32,36H,10-11,19-21H2,1H3,(H,35,38)/t28-,32-/m0/s1
• InChIKey: KVPYGYMWZSDGQT-IUDBTDONSA-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-[(2-chlorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]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-[(2-chlorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2-chlorobenzyl)-N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-4-[(4-methoxyphenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.51638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.2252016
• LogD (pH = 7.4): 7.4754696
• Log P: 7.58093
• 摩尔折射率: 166.3322 cm^3
• 极化性: 63.522816 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 8.07
• LOG S: -7.8
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6