N-[1-(methoxymethyl)cyclopentyl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 834572
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C17H26N2O3/c1-12(2)14-8-7-13(16(21)19(14)3)15(20)18-17(11-22-4)9-5-6-10-17/h7-8,12H,5-6,9-11H2,1-4H3,(H,18,20)
• InChIKey: CPGAFYMASCLZHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-N-[1-(methoxymethyl)cyclopentyl]-1-methyl-2-oxopyridine-3-carboxamide
• 别名: 6-isopropyl-N-[1-(methoxymethyl)cyclopentyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.71857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5655769
• LogD (pH = 7.4): 1.5655773
• Log P: 1.5655775
• 摩尔折射率: 87.8962 cm^3
• 极化性: 33.216587 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.46
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5