N3-cyclooctyl-N5-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 757845
• 分子式: C28H41N5O3
• 平均质量: 495.65684
• 单一同位素质量: 495.3209402
• SMILES: c1(c(=O)c(cn(c1)Cc1ncccc1)C(=O)NCC(CN(C)C)(C)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: CN(CC(CNC(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)(C)C)C
• InChI: InChI=1S/C28H41N5O3/c1-28(2,20-32(3)4)19-30-26(35)23-17-33(16-22-14-10-11-15-29-22)18-24(25(23)34)27(36)31-21-12-8-6-5-7-9-13-21/h10-11,14-15,17-18,21H,5-9,12-13,16,19-20H2,1-4H3,(H,30,35)(H,31,36)
• InChIKey: AVIZYFCZNVKKRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-N5-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-N5-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-N'-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.874834
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.005326891
• LogD (pH = 7.4): 1.7488929
• Log P: 2.9917126
• 摩尔折射率: 142.291 cm^3
• 极化性: 54.99612 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.03
• LOG S: -5.5
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8