1-ethyl-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 860126
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N[C@@H]1c2c(C[C@H]1O)cccc2
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)C
• InChI: InChI=1S/C19H22N2O3/c1-4-21-12(3)9-11(2)16(19(21)24)18(23)20-17-14-8-6-5-7-13(14)10-15(17)22/h5-9,15,17,22H,4,10H2,1-3H3,(H,20,23)/t15-,17-/m1/s1
• InChIKey: WAIFLLBKJGCLJU-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4,6-dimethyl-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.938545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2405499
• LogD (pH = 7.4): 1.2405491
• Log P: 1.2405502
• 摩尔折射率: 94.1398 cm^3
• 极化性: 35.35947 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.78
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3