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

• ChemBase编号: 661694
• 分子式: C23H30ClN3O
• 平均质量: 399.9568
• 单一同位素质量: 399.20774028
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1cc(ccc1)C)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1cccc(c1)C)C
• InChI: InChI=1S/C23H30ClN3O/c1-16(2)26-23(28)22-12-21(25-13-18-7-4-6-17(3)10-18)15-27(22)14-19-8-5-9-20(24)11-19/h4-11,16,21-22,25H,12-15H2,1-3H3,(H,26,28)/t21-,22+/m1/s1
• InChIKey: YXAZCUMZMWHIAU-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.0616999
• LogD (pH = 7.4): 2.3366194
• Log P: 4.220436
• 摩尔折射率: 116.0665 cm^3
• 极化性: 45.49962 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.857251
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 4.79
• LOG S: -3.96
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3