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

• ChemBase编号: 680979
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: c1(c(=O)c(cn(c1)Cc1ncccc1)C(=O)NCC1CC1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(Cc2ccccn2)cc(c1=O)C(=O)NCC1CC1)NC1CCCCCCC1
• InChI: InChI=1S/C25H32N4O3/c30-23-21(24(31)27-14-18-11-12-18)16-29(15-20-10-6-7-13-26-20)17-22(23)25(32)28-19-8-4-2-1-3-5-9-19/h6-7,10,13,16-19H,1-5,8-9,11-12,14-15H2,(H,27,31)(H,28,32)
• InChIKey: JSKXVMRUMJUFHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.763485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7046208
• LogD (pH = 7.4): 2.7217867
• Log P: 2.7220104
• 摩尔折射率: 122.5892 cm^3
• 极化性: 47.221447 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -6.82
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7