(2R)-1-(4-{[(4-methylphenyl)amino]methyl}benzoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 526198
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)c2ccc(CNc3ccc(cc3)C)cc2)[C@@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@H]1CCCN1C(=O)c1ccc(cc1)CNc1ccc(cc1)C
• InChI: InChI=1S/C20H23N3O2/c1-14-4-10-17(11-5-14)22-13-15-6-8-16(9-7-15)20(25)23-12-2-3-18(23)19(21)24/h4-11,18,22H,2-3,12-13H2,1H3,(H2,21,24)/t18-/m1/s1
• InChIKey: UPVMODQGANUPFD-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-(4-{[(4-methylphenyl)amino]methyl}benzoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-(4-{[(4-methylphenyl)amino]methyl}benzoyl)pyrrolidine-2-carboxamide
• 别名: (2R)-1-(4-{[(4-methylphenyl)amino]methyl}benzoyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.666945
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2409186
• LogD (pH = 7.4): 2.2703173
• Log P: 2.2707052
• 摩尔折射率: 99.9705 cm^3
• 极化性: 37.181915 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.19
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5