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

• ChemBase编号: 536206
• 分子式: C26H29ClN4O
• 平均质量: 448.98766
• 单一同位素质量: 448.20298925
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1cc(ccc1)C)Cc1c(Cl)cccc1
• Canonical SMILES: Cc1cccc(c1)CN[C@@H]1CN([C@@H](C1)C(=O)NCc1cccnc1)Cc1ccccc1Cl
• InChI: InChI=1S/C26H29ClN4O/c1-19-6-4-7-20(12-19)15-29-23-13-25(26(32)30-16-21-8-5-11-28-14-21)31(18-23)17-22-9-2-3-10-24(22)27/h2-12,14,23,25,29H,13,15-18H2,1H3,(H,30,32)/t23-,25-/m0/s1
• InChIKey: PYPHVRRRFCXKAK-ZCYQVOJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.539884
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7334311
• LogD (pH = 7.4): 2.0694387
• Log P: 3.9538538
• 摩尔折射率: 129.3548 cm^3
• 极化性: 50.513145 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: 4.33
• LOG S: -4.2
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8