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

• ChemBase编号: 454293
• 分子式: C25H34ClN3O
• 平均质量: 428.00996
• 单一同位素质量: 427.2390404
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1ccc(cc1)C(C)C)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C25H34ClN3O/c1-17(2)21-10-8-19(9-11-21)14-27-23-13-24(25(30)28-18(3)4)29(16-23)15-20-6-5-7-22(26)12-20/h5-12,17-18,23-24,27H,13-16H2,1-4H3,(H,28,30)/t23-,24+/m1/s1
• InChIKey: XTWWZTAGNNKCIS-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.923601
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7941536
• LogD (pH = 7.4): 3.0710292
• Log P: 4.952024
• 摩尔折射率: 125.2161 cm^3
• 极化性: 49.186363 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 5.71
• LOG S: -4.71
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6