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

• ChemBase编号: 509267
• 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)NCc1cc(OC)ccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1cccc(c1)CN[C@@H]1CN([C@@H](C1)C(=O)NCc1cccnc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C26H29ClN4O2/c1-33-24-6-2-4-20(12-24)15-29-23-13-25(26(32)30-16-21-5-3-11-28-14-21)31(18-23)17-19-7-9-22(27)10-8-19/h2-12,14,23,25,29H,13,15-18H2,1H3,(H,30,32)/t23-,25-/m0/s1
• InChIKey: BZTJZOWHBCYHCI-ZCYQVOJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.395804
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11019146
• LogD (pH = 7.4): 1.5738678
• Log P: 3.2827613
• 摩尔折射率: 130.7768 cm^3
• 极化性: 51.253376 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: -3.67
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8