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

• ChemBase编号: 658019
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C29H31N3O3/c33-26-24(27(34)30-20-29(15-7-8-16-29)22-11-5-2-6-12-22)18-32(17-21-9-3-1-4-10-21)19-25(26)28(35)31-23-13-14-23/h1-6,9-12,18-19,23H,7-8,13-17,20H2,(H,30,34)(H,31,35)
• InChIKey: CEYXOIHXLNRNCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.841448
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0363092
• LogD (pH = 7.4): 4.0363097
• Log P: 4.0363097
• 摩尔折射率: 135.9584 cm^3
• 极化性: 52.183178 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: 2.9
• LOG S: -7.85
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 8