4,5,6-trimethyl-2-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 721545
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)NC1(CN2CCCC2)CCCCC1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)C)C)NC1(CCCCC1)CN1CCCC1
• InChI: InChI=1S/C20H31N3O2/c1-14-15(2)17(18(24)21-16(14)3)19(25)22-20(9-5-4-6-10-20)13-23-11-7-8-12-23/h4-13H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: NIBILJZSWHYMBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,6-trimethyl-2-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,5,6-trimethyl-2-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-pyridine-3-carboxamide
• 别名: 4,5,6-trimethyl-2-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.292067
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.51392
• LogD (pH = 7.4): -0.18842933
• Log P: 1.728479
• 摩尔折射率: 101.6855 cm^3
• 极化性: 38.838844 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.9
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4