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

• ChemBase编号: 565382
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: c1(C(=O)N2C3CC(C2)(CC(C3)(C)C)C)c(=O)c(cn(c1)C1CCCC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)N1CC2(CC1CC(C2)(C)C)C)C1CCCC1
• InChI: InChI=1S/C24H35N3O3/c1-5-25-21(29)18-12-26(16-8-6-7-9-16)13-19(20(18)28)22(30)27-15-24(4)11-17(27)10-23(2,3)14-24/h12-13,16-17H,5-11,14-15H2,1-4H3,(H,25,29)
• InChIKey: FKUCFPPEVXYLKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-ethyl-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-ethyl-4-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}pyridine-3-carboxamide
• 别名: 1-cyclopentyl-N-ethyl-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: 15.286808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.811145
• LogD (pH = 7.4): 2.8111475
• Log P: 2.8111475
• 摩尔折射率: 117.131 cm^3
• 极化性: 45.16581 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.09
• LOG S: -6.16
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3