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

• ChemBase编号: 548032
• 分子式: C29H39N3O4
• 平均质量: 493.63766
• 单一同位素质量: 493.29405674
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)N(CC1CC1)CCC
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)N(CC1CC1)CCC
• InChI: InChI=1S/C29H39N3O4/c1-3-15-32(18-22-11-12-22)28(35)25-20-31(16-17-36-2)19-24(26(25)33)27(34)30-21-29(13-7-8-14-29)23-9-5-4-6-10-23/h4-6,9-10,19-20,22H,3,7-8,11-18,21H2,1-2H3,(H,30,34)
• InChIKey: OOZPLJULRBQJHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.437864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6828787
• LogD (pH = 7.4): 3.6828802
• Log P: 3.6828802
• 摩尔折射率: 141.2894 cm^3
• 极化性: 54.333767 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.92
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 9