(2R)-N-(6-chloro-2-methylpyridin-3-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 615409
• 分子式: C12H16ClN3O2
• 平均质量: 269.72734
• 单一同位素质量: 269.09310445
• SMILES: C(=O)(N1[C@@H](CO)CCC1)Nc1c(nc(cc1)Cl)C
• Canonical SMILES: OC[C@H]1CCCN1C(=O)Nc1ccc(nc1C)Cl
• InChI: InChI=1S/C12H16ClN3O2/c1-8-10(4-5-11(13)14-8)15-12(18)16-6-2-3-9(16)7-17/h4-5,9,17H,2-3,6-7H2,1H3,(H,15,18)/t9-/m1/s1
• InChIKey: AWDYNBATNVEZSB-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-(6-chloro-2-methylpyridin-3-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2R)-N-(6-chloro-2-methylpyridin-3-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (2R)-N-(6-chloro-2-methylpyridin-3-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.267924
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.838127
• LogD (pH = 7.4): 0.83813906
• Log P: 0.8381449
• 摩尔折射率: 71.1953 cm^3
• 极化性: 26.465443 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 0.79
• LOG S: -1.84
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2