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

• ChemBase编号: 539627
• 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)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)N1CC2(CC1CC(C2)(C)C)C)C1CCCC1)CC
• InChI: InChI=1S/C26H39N3O3/c1-6-27(7-2)23(31)20-14-28(18-10-8-9-11-18)15-21(22(20)30)24(32)29-17-26(5)13-19(29)12-25(3,4)16-26/h14-15,18-19H,6-13,16-17H2,1-5H3
• InChIKey: SIMHTHYZRJPDRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N,N-diethyl-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,N-diethyl-4-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}pyridine-3-carboxamide
• 别名: 1-cyclopentyl-N,N-diethyl-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.391629
• LogD (pH = 7.4): 3.3916314
• Log P: 3.3916314
• 摩尔折射率: 126.7763 cm^3
• 极化性: 48.845108 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.54
• LOG S: -5.55
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3