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

• ChemBase编号: 462722
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)CC1CC1
• InChI: InChI=1S/C29H40N4O3/c1-2-17-33(19-22-13-14-22)29(36)26-21-32(18-15-23-10-8-9-16-30-23)20-25(27(26)34)28(35)31-24-11-6-4-3-5-7-12-24/h8-10,16,20-22,24H,2-7,11-15,17-19H2,1H3,(H,31,35)
• InChIKey: DCJKRPRYMGHKSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.23382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0295978
• LogD (pH = 7.4): 4.0616045
• Log P: 4.0620294
• 摩尔折射率: 141.4579 cm^3
• 极化性: 54.508183 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -7.1
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 8