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

• ChemBase编号: 833802
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCC1CC1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCC1CC1)NC1CCCCCCC1
• InChI: InChI=1S/C26H34N4O3/c31-24-22(25(32)28-16-19-11-12-19)17-30(15-13-20-8-6-7-14-27-20)18-23(24)26(33)29-21-9-4-2-1-3-5-10-21/h6-8,14,17-19,21H,1-5,9-13,15-16H2,(H,28,32)(H,29,33)
• InChIKey: CWQOTIITYIVTJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.801304
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.926592
• LogD (pH = 7.4): 2.9585981
• Log P: 2.9590232
• 摩尔折射率: 127.2886 cm^3
• 极化性: 48.987476 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -7.25
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 8