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

• ChemBase编号: 529073
• 分子式: C26H29ClN4O2
• 平均质量: 464.98706
• 单一同位素质量: 464.19790387
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(cc1)OC)Cc1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)CN[C@H]1C[C@H](N(C1)Cc1ccccc1Cl)C(=O)NCc1cccnc1
• InChI: InChI=1S/C26H29ClN4O2/c1-33-23-10-8-19(9-11-23)15-29-22-13-25(26(32)30-16-20-5-4-12-28-14-20)31(18-22)17-21-6-2-3-7-24(21)27/h2-12,14,22,25,29H,13,15-18H2,1H3,(H,30,32)/t22-,25-/m0/s1
• InChIKey: VPRTYSFUIMPRDU-DHLKQENFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.486348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09147592
• LogD (pH = 7.4): 1.5111333
• Log P: 3.2827613
• 摩尔折射率: 130.7768 cm^3
• 极化性: 51.257965 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.75
• LOG S: -3.53
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8