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

• ChemBase编号: 676886
• 分子式: C26H37ClN4O2
• 平均质量: 473.05058
• 单一同位素质量: 472.26050412
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1c(Cl)cccc1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)N(CC)CC)NCc1ccccc1Cl
• InChI: InChI=1S/C26H37ClN4O2/c1-4-30(5-2)23-12-10-20(11-13-23)18-31-19-22(16-25(31)26(32)28-14-15-33-3)29-17-21-8-6-7-9-24(21)27/h6-13,22,25,29H,4-5,14-19H2,1-3H3,(H,28,32)/t22-,25-/m0/s1
• InChIKey: PUIIJWGMOATAIC-DHLKQENFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.742326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42303905
• LogD (pH = 7.4): 2.5517254
• Log P: 3.708316
• 摩尔折射率: 136.8272 cm^3
• 极化性: 52.92909 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.97
• LOG S: -3.85
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8