1-cyclohexyl-N3-[(1R)-1-(4-methoxyphenyl)ethyl]-N5-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 788215
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC(C)C)C(=O)N[C@@H](c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C1CCCCC1)C
• InChI: InChI=1S/C26H35N3O4/c1-17(2)14-27-25(31)22-15-29(20-8-6-5-7-9-20)16-23(24(22)30)26(32)28-18(3)19-10-12-21(33-4)13-11-19/h10-13,15-18,20H,5-9,14H2,1-4H3,(H,27,31)(H,28,32)/t18-/m1/s1
• InChIKey: NWBJTSHBRKSCMU-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-[(1R)-1-(4-methoxyphenyl)ethyl]-N5-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-[(1R)-1-(4-methoxyphenyl)ethyl]-N5-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-isobutyl-N'-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.098747
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6917028
• LogD (pH = 7.4): 3.691703
• Log P: 3.6917033
• 摩尔折射率: 128.7505 cm^3
• 极化性: 49.52105 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -7.36
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6