(2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-N-(2-methoxyethyl)-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 496822
• 分子式: C32H42N4O2
• 平均质量: 514.70148
• 单一同位素质量: 514.3307766
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)N(CC)CC)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C32H42N4O2/c1-4-35(5-2)30-17-13-26(14-18-30)23-36-24-29(21-31(36)32(37)33-19-20-38-3)34-22-25-11-15-28(16-12-25)27-9-7-6-8-10-27/h6-18,29,31,34H,4-5,19-24H2,1-3H3,(H,33,37)/t29-,31-/m0/s1
• InChIKey: KSTAPOLQUMHYSX-SMCANUKXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-N-(2-methoxyethyl)-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-N-(2-methoxyethyl)-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(4-biphenylylmethyl)amino]-1-[4-(diethylamino)benzyl]-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.456574
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1615992
• LogD (pH = 7.4): 2.938356
• Log P: 4.751497
• 摩尔折射率: 157.1586 cm^3
• 极化性: 62.093513 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.14
• LOG S: -5.41
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 9