1-cyclopentyl-N-(2-methylpropyl)-4-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 748094
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: c1(C(=O)N2C3CC(C2)(CC(C3)(C)C)C)c(=O)c(cn(c1)C1CCCC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N1CC2(CC1CC(C2)(C)C)C)C1CCCC1)C
• InChI: InChI=1S/C26H39N3O3/c1-17(2)12-27-23(31)20-13-28(18-8-6-7-9-18)14-21(22(20)30)24(32)29-16-26(5)11-19(29)10-25(3,4)15-26/h13-14,17-19H,6-12,15-16H2,1-5H3,(H,27,31)
• InChIKey: LDCJENSFYNKNAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-(2-methylpropyl)-4-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-(2-methylpropyl)-4-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}pyridine-3-carboxamide
• 别名: 1-cyclopentyl-N-isobutyl-4-oxo-5-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.337282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6986403
• LogD (pH = 7.4): 3.6986427
• Log P: 3.6986427
• 摩尔折射率: 126.1266 cm^3
• 极化性: 48.845108 Å^3
• 极化表面积: 69.72 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: 3.01
• LOG S: -6.84
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4