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

• ChemBase编号: 760062
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1
• Canonical SMILES: O=C(c1cn(Cc2ccccn2)cc(c1=O)C(=O)N1CC2CC1CC2)NC1CCCCCCC1
• InChI: InChI=1S/C27H34N4O3/c32-25-23(26(33)29-20-8-4-2-1-3-5-9-20)17-30(16-21-10-6-7-13-28-21)18-24(25)27(34)31-15-19-11-12-22(31)14-19/h6-7,10,13,17-20,22H,1-5,8-9,11-12,14-16H2,(H,29,33)
• InChIKey: SIJGRYXXAMJXRX-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-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-cyclooctyl-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 5-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-N-cyclooctyl-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.106325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9492922
• LogD (pH = 7.4): 2.9664586
• Log P: 2.9666824
• 摩尔折射率: 130.0961 cm^3
• 极化性: 50.175117 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -6.21
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5