1-benzyl-4-oxo-N3-[(1-phenylcyclopentyl)methyl]-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 376401
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCC1(CCCC1)c1ccccc1)C
• InChI: InChI=1S/C29H33N3O3/c1-21(2)31-28(35)25-19-32(17-22-11-5-3-6-12-22)18-24(26(25)33)27(34)30-20-29(15-9-10-16-29)23-13-7-4-8-14-23/h3-8,11-14,18-19,21H,9-10,15-17,20H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: LSPDXZTVMVNGLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.926052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3441277
• LogD (pH = 7.4): 4.344128
• Log P: 4.344128
• 摩尔折射率: 137.9146 cm^3
• 极化性: 52.91384 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -7.83
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7