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

• ChemBase编号: 565384
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC)C(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCC1(CCCC1)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C26H33N3O3/c1-2-27-24(31)21-16-29(20-12-6-7-13-20)17-22(23(21)30)25(32)28-18-26(14-8-9-15-26)19-10-4-3-5-11-19/h3-5,10-11,16-17,20H,2,6-9,12-15,18H2,1H3,(H,27,31)(H,28,32)
• InChIKey: JYYPIDDRTHLPKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.992462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5577815
• LogD (pH = 7.4): 3.557782
• Log P: 3.557782
• 摩尔折射率: 125.2964 cm^3
• 极化性: 48.11474 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -7.07
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6