(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(naphthalen-1-ylmethyl)amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 630840
• 分子式: C29H29ClN4O
• 平均质量: 485.01976
• 单一同位素质量: 484.20298925
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c2c(ccc1)cccc2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1cccc2c1cccc2
• InChI: InChI=1S/C29H29ClN4O/c30-25-11-3-6-21(14-25)19-34-20-26(15-28(34)29(35)33-17-22-7-5-13-31-16-22)32-18-24-10-4-9-23-8-1-2-12-27(23)24/h1-14,16,26,28,32H,15,17-20H2,(H,33,35)/t26-,28-/m0/s1
• InChIKey: CEQYFMBWUCBRPT-XCZPVHLTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(naphthalen-1-ylmethyl)amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(naphthalen-1-ylmethyl)amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-4-[(1-naphthylmethyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.623286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1645241
• LogD (pH = 7.4): 2.3174276
• Log P: 4.429909
• 摩尔折射率: 140.7638 cm^3
• 极化性: 56.287655 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.01
• LOG S: -4.38
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8