N5-cyclooctyl-N3-methyl-4-oxo-N3-(propan-2-yl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 526321
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)C)C
• InChI: InChI=1S/C25H34N4O3/c1-18(2)28(3)25(32)22-17-29(15-20-13-9-10-14-26-20)16-21(23(22)30)24(31)27-19-11-7-5-4-6-8-12-19/h9-10,13-14,16-19H,4-8,11-12,15H2,1-3H3,(H,27,31)
• InChIKey: UFJNIUCGDIVDFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclooctyl-N3-methyl-4-oxo-N3-(propan-2-yl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-cyclooctyl-N3-isopropyl-N3-methyl-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N'-cyclooctyl-N-isopropyl-N-methyl-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.175678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9211025
• LogD (pH = 7.4): 2.9382684
• Log P: 2.938492
• 摩尔折射率: 124.7113 cm^3
• 极化性: 47.946835 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -5.99
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5