N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 414705
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N[C@@H](CC1CCCCC1)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1[nH]cc(c(=O)c1)OC)CC1CCCCC1
• InChI: InChI=1S/C16H24N2O4/c1-22-15-9-17-13(8-14(15)20)16(21)18-12(10-19)7-11-5-3-2-4-6-11/h8-9,11-12,19H,2-7,10H2,1H3,(H,17,20)(H,18,21)/t12-/m0/s1
• InChIKey: ZIXWZESUOQOZGX-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-[(1S)-2-cyclohexyl-1-(hydroxymethyl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.281263
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0346091
• LogD (pH = 7.4): 1.0292788
• Log P: 1.0346779
• 摩尔折射率: 84.7447 cm^3
• 极化性: 32.02506 Å^3
• 极化表面积: 87.66 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: 3
• Log P: 0.14
• LOG S: -2.88
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6