(2S,4R)-1-[(3-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 515205
• 分子式: C24H32ClN3O
• 平均质量: 413.98338
• 单一同位素质量: 413.22339034
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1c(ccc(c1)C)C)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1cc(C)ccc1C)C
• InChI: InChI=1S/C24H32ClN3O/c1-16(2)27-24(29)23-12-22(26-13-20-10-17(3)8-9-18(20)4)15-28(23)14-19-6-5-7-21(25)11-19/h5-11,16,22-23,26H,12-15H2,1-4H3,(H,27,29)/t22-,23+/m1/s1
• InChIKey: VEZQADMWGXQIGK-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(3-chlorobenzyl)-4-[(2,5-dimethylbenzyl)amino]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.917782
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5628127
• LogD (pH = 7.4): 2.797512
• Log P: 4.7338576
• 摩尔折射率: 121.1077 cm^3
• 极化性: 47.26505 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.24
• LOG S: -4.25
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6