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

• ChemBase编号: 347856
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N[C@@H](c1cccc(c1)OC)C)C1CCCCC1
• InChI: InChI=1S/C23H29N3O4/c1-15(16-8-7-11-18(12-16)30-3)25-23(29)20-14-26(17-9-5-4-6-10-17)13-19(21(20)27)22(28)24-2/h7-8,11-15,17H,4-6,9-10H2,1-3H3,(H,24,28)(H,25,29)/t15-/m1/s1
• InChIKey: ZGFJJHQMTXENLG-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4473999
• LogD (pH = 7.4): 2.4474
• Log P: 2.4474
• 摩尔折射率: 115.0063 cm^3
• 极化性: 44.003906 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -6.07
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5