1-(cyclohexylmethyl)-N5-[(1R)-1-(3-methoxyphenyl)ethyl]-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 540425
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: c1(c(=O)c(C(=O)N[C@@H](c2cc(OC)ccc2)C)cn(c1)CC1CCCCC1)C(=O)N(C)C
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N(C)C)C
• InChI: InChI=1S/C25H33N3O4/c1-17(19-11-8-12-20(13-19)32-4)26-24(30)21-15-28(14-18-9-6-5-7-10-18)16-22(23(21)29)25(31)27(2)3/h8,11-13,15-18H,5-7,9-10,14H2,1-4H3,(H,26,30)/t17-/m1/s1
• InChIKey: IQYYQWCVXVNFTP-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N5-[(1R)-1-(3-methoxyphenyl)ethyl]-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N5-[(1R)-1-(3-methoxyphenyl)ethyl]-N3,N3-dimethyl-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-(cyclohexylmethyl)-N'-[(1R)-1-(3-methoxyphenyl)ethyl]-N,N-dimethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.08795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9860885
• LogD (pH = 7.4): 2.9860888
• Log P: 2.986089
• 摩尔折射率: 124.6338 cm^3
• 极化性: 47.681484 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -5.68
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6