N3-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-N5-[2-(pyrrolidin-1-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 820959
• 分子式: C26H40N4O4
• 平均质量: 472.6202
• 单一同位素质量: 472.30495578
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCN1CCCC1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)NCCN1CCCC1
• InChI: InChI=1S/C26H40N4O4/c31-24-22(25(32)27-12-15-29-13-6-7-14-29)18-30(17-21-11-8-16-34-21)19-23(24)26(33)28-20-9-4-2-1-3-5-10-20/h18-21H,1-17H2,(H,27,32)(H,28,33)
• InChIKey: HANOEUURZRFQIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-N5-[2-(pyrrolidin-1-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-N5-[2-(pyrrolidin-1-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-4-oxo-N'-[2-(1-pyrrolidinyl)ethyl]-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.904186
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.11331721
• LogD (pH = 7.4): 1.6248064
• Log P: 2.1961915
• 摩尔折射率: 132.5285 cm^3
• 极化性: 51.077824 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -5.02
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 8