N-(1-carbamoylcyclopentyl)-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 555486
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NC1(C(=O)N)CCCC1
• Canonical SMILES: O=C(c1c(C)cc(n(c1=O)C)C)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C15H21N3O3/c1-9-8-10(2)18(3)13(20)11(9)12(19)17-15(14(16)21)6-4-5-7-15/h8H,4-7H2,1-3H3,(H2,16,21)(H,17,19)
• InChIKey: AJLPPVCUZFDWDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3609085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.056162316
• LogD (pH = 7.4): -0.056166016
• Log P: -0.056161802
• 摩尔折射率: 80.1961 cm^3
• 极化性: 30.078526 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.33
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 3