(3R)-N-(3-carbamoyl-2-methylphenyl)-3-hydroxypyrrolidine-1-carboxamide

• ChemBase编号: 648122
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: C(=O)(N1C[C@@H](CC1)O)Nc1c(c(C(=O)N)ccc1)C
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)Nc1cccc(c1C)C(=O)N
• InChI: InChI=1S/C13H17N3O3/c1-8-10(12(14)18)3-2-4-11(8)15-13(19)16-6-5-9(17)7-16/h2-4,9,17H,5-7H2,1H3,(H2,14,18)(H,15,19)/t9-/m1/s1
• InChIKey: IUDGELCCQCDETI-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-(3-carbamoyl-2-methylphenyl)-3-hydroxypyrrolidine-1-carboxamide
• IUPAC传统名: (3R)-N-(3-carbamoyl-2-methylphenyl)-3-hydroxypyrrolidine-1-carboxamide
• 别名: (3R)-N-[3-(aminocarbonyl)-2-methylphenyl]-3-hydroxypyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.233085
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.053076297
• LogD (pH = 7.4): -0.05307624
• Log P: -0.053075682
• 摩尔折射率: 72.3696 cm^3
• 极化性: 26.410486 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.89
• LOG S: -1.67
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 2