N3-cyclooctyl-N5-cyclopentyl-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 362647
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCC1)NC1CCCCCCC1
• InChI: InChI=1S/C27H36N4O3/c32-25-23(26(33)29-21-11-4-2-1-3-5-12-21)18-31(17-15-20-10-8-9-16-28-20)19-24(25)27(34)30-22-13-6-7-14-22/h8-10,16,18-19,21-22H,1-7,11-15,17H2,(H,29,33)(H,30,34)
• InChIKey: PZEALRNHYLUQHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-N5-cyclopentyl-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-N5-cyclopentyl-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-N'-cyclopentyl-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.776555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5007167
• LogD (pH = 7.4): 3.5327227
• Log P: 3.5331478
• 摩尔折射率: 131.7598 cm^3
• 极化性: 50.827274 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -7.59
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7