(2R)-1-({3-[(2-chloro-5-methylphenyl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 635287
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: N1([C@@H](C(=O)N)CCC1)Cc1cc(C(=O)Nc2c(ccc(c2)C)Cl)ccc1
• Canonical SMILES: NC(=O)[C@H]1CCCN1Cc1cccc(c1)C(=O)Nc1cc(C)ccc1Cl
• InChI: InChI=1S/C20H22ClN3O2/c1-13-7-8-16(21)17(10-13)23-20(26)15-5-2-4-14(11-15)12-24-9-3-6-18(24)19(22)25/h2,4-5,7-8,10-11,18H,3,6,9,12H2,1H3,(H2,22,25)(H,23,26)/t18-/m1/s1
• InChIKey: MPIHENSEZXVQSH-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-({3-[(2-chloro-5-methylphenyl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-({3-[(2-chloro-5-methylphenyl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• 别名: (2R)-1-(3-{[(2-chloro-5-methylphenyl)amino]carbonyl}benzyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.373012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0427387
• LogD (pH = 7.4): 3.3040352
• Log P: 3.412788
• 摩尔折射率: 105.1733 cm^3
• 极化性: 39.627872 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: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.11
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5