N3-cycloheptyl-4-oxo-1-(propan-2-yl)-N5-[2-(pyrrolidin-1-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 612932
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCN1CCCC1)C(=O)NC1CCCCCC1
• Canonical SMILES: CC(n1cc(C(=O)NCCN2CCCC2)c(=O)c(c1)C(=O)NC1CCCCCC1)C
• InChI: InChI=1S/C23H36N4O3/c1-17(2)27-15-19(22(29)24-11-14-26-12-7-8-13-26)21(28)20(16-27)23(30)25-18-9-5-3-4-6-10-18/h15-18H,3-14H2,1-2H3,(H,24,29)(H,25,30)
• InChIKey: SFGFGXOERQSHDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cycloheptyl-4-oxo-1-(propan-2-yl)-N5-[2-(pyrrolidin-1-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cycloheptyl-1-isopropyl-4-oxo-N5-[2-(pyrrolidin-1-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-cycloheptyl-1-isopropyl-4-oxo-N'-[2-(1-pyrrolidinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.969422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20309193
• LogD (pH = 7.4): 1.5350318
• Log P: 2.106417
• 摩尔折射率: 118.8402 cm^3
• 极化性: 45.57979 Å^3
• 极化表面积: 81.75 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: 1.82
• LOG S: -5.03
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 6