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

• ChemBase编号: 452570
• 分子式: C27H44N4O4
• 平均质量: 488.66266
• 单一同位素质量: 488.33625591
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCC(CN(C)C)(C)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: CN(CC(CNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)(C)C)C
• InChI: InChI=1S/C27H44N4O4/c1-27(2,19-30(3)4)18-28-25(33)22-16-31(15-21-13-10-14-35-21)17-23(24(22)32)26(34)29-20-11-8-6-5-7-9-12-20/h16-17,20-21H,5-15,18-19H2,1-4H3,(H,28,33)(H,29,34)
• InChIKey: ROBVJLLNCLSBGT-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-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-N5-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-N'-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.055826
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.14696784
• LogD (pH = 7.4): 1.5794331
• Log P: 2.8220289
• 摩尔折射率: 138.6122 cm^3
• 极化性: 53.640236 Å^3
• 极化表面积: 90.98 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: 2.21
• LOG S: -4.97
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 8