N3-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-N5-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 345508
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C27H37N3O4/c1-20(2)11-15-30-17-22(25(32)28-14-16-34-3)24(31)23(18-30)26(33)29-19-27(12-7-8-13-27)21-9-5-4-6-10-21/h4-6,9-10,17-18,20H,7-8,11-16,19H2,1-3H3,(H,28,32)(H,29,33)
• InChIKey: TUWAIJJSAVSFAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.922646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4102142
• LogD (pH = 7.4): 3.4102147
• Log P: 3.4102147
• 摩尔折射率: 133.6003 cm^3
• 极化性: 51.379547 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -6.35
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 9