1-cyclohexanecarbonyl-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 638288
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)NCc2c(c(c(cn2)C)O)C)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)NCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C20H29N3O3/c1-13-11-21-16(14(2)18(13)24)12-22-19(25)17-9-6-10-23(17)20(26)15-7-4-3-5-8-15/h11,15,17H,3-10,12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: UEFNAUNNYNCEMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.791894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3515177
• LogD (pH = 7.4): 2.3543742
• Log P: 2.3545866
• 摩尔折射率: 99.5481 cm^3
• 极化性: 38.475986 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.03
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4