N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 534686
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: N[C@@H]1[C@H](Cc2c1cccc2)NC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C17H19N3O2/c1-9-7-13(16(21)19-10(9)2)17(22)20-14-8-11-5-3-4-6-12(11)15(14)18/h3-7,14-15H,8,18H2,1-2H3,(H,19,21)(H,20,22)/t14-,15-/m0/s1
• InChIKey: PHWCGIALPVFEFS-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.005558
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.263368
• LogD (pH = 7.4): -0.780631
• Log P: 0.5531844
• 摩尔折射率: 86.152 cm^3
• 极化性: 32.58139 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.48
• LOG S: -1.78
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 2