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

• ChemBase编号: 468529
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCOC(C1)(C)C)NC1CCCCCCC1
• InChI: InChI=1S/C28H38N4O4/c1-28(2)16-21(13-15-36-28)31-27(35)24-19-32(17-22-12-8-9-14-29-22)18-23(25(24)33)26(34)30-20-10-6-4-3-5-7-11-20/h8-9,12,14,18-21H,3-7,10-11,13,15-17H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: LBNWUGDYIXIUBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.655217
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5823812
• LogD (pH = 7.4): 2.5995471
• Log P: 2.5997708
• 摩尔折射率: 138.1797 cm^3
• 极化性: 53.442936 Å^3
• 极化表面积: 100.63 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: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -7.33
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6