(2S,4S)-1-[(3-chlorophenyl)methyl]-4-{[(9-ethyl-9H-carbazol-3-yl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 719234
• 分子式: C35H36ClFN4O
• 平均质量: 583.1379432
• 单一同位素质量: 582.25616769
• SMILES: n1(c2c(c3c1cccc3)cc(cc2)CN[C@H]1C[C@H](N(Cc2cc(Cl)ccc2)C1)C(=O)NCCc1c(F)cccc1)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN[C@H]1C[C@H](N(C1)Cc1cccc(c1)Cl)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C35H36ClFN4O/c1-2-41-32-13-6-4-11-29(32)30-19-24(14-15-33(30)41)21-39-28-20-34(40(23-28)22-25-8-7-10-27(36)18-25)35(42)38-17-16-26-9-3-5-12-31(26)37/h3-15,18-19,28,34,39H,2,16-17,20-23H2,1H3,(H,38,42)/t28-,34-/m0/s1
• InChIKey: PWERZKLIEBIFLT-GVYVVWIYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-{[(9-ethyl-9H-carbazol-3-yl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-{[(9-ethylcarbazol-3-yl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-4-{[(9-ethyl-9H-carbazol-3-yl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.527036
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6419709
• LogD (pH = 7.4): 4.924523
• Log P: 6.787592
• 摩尔折射率: 168.5014 cm^3
• 极化性: 67.48177 Å^3
• 极化表面积: 49.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 8.06
• LOG S: -8.08
• 极化表面积: 49.3 Å^2
• 可自由旋转的化学键: 9