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

• ChemBase编号: 735052
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)CC1CC1
• InChI: InChI=1S/C28H38N4O3/c1-2-16-32(17-21-13-14-21)28(35)25-20-31(18-23-12-8-9-15-29-23)19-24(26(25)33)27(34)30-22-10-6-4-3-5-7-11-22/h8-9,12,15,19-22H,2-7,10-11,13-14,16-18H2,1H3,(H,30,34)
• InChIKey: RQQXYOLTWGPGAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.20517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8076262
• LogD (pH = 7.4): 3.824793
• Log P: 3.8250167
• 摩尔折射率: 136.7585 cm^3
• 极化性: 52.74128 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.94
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7