5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-cyclooctyl-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 730363
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1
• Canonical SMILES: O=C(c1cn(CCc2ccccn2)cc(c1=O)C(=O)N1CC2CC1CC2)NC1CCCCCCC1
• InChI: InChI=1S/C28H36N4O3/c33-26-24(27(34)30-22-9-4-2-1-3-5-10-22)18-31(15-13-21-8-6-7-14-29-21)19-25(26)28(35)32-17-20-11-12-23(32)16-20/h6-8,14,18-20,22-23H,1-5,9-13,15-17H2,(H,30,34)
• InChIKey: PNDIWRGBKUJVLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-cyclooctyl-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-cyclooctyl-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 5-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-N-cyclooctyl-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.138527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1712637
• LogD (pH = 7.4): 3.2032702
• Log P: 3.203695
• 摩尔折射率: 134.7955 cm^3
• 极化性: 51.941322 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -7.01
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6