3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 487373
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCC2([C@@H](C[C@@H]2O)O)CC1
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C(=O)c1cc(C)c([nH]c1=O)C)O
• InChI: InChI=1S/C16H22N2O4/c1-9-7-11(14(21)17-10(9)2)15(22)18-5-3-16(4-6-18)12(19)8-13(16)20/h7,12-13,19-20H,3-6,8H2,1-2H3,(H,17,21)/t12-,13+
• InChIKey: LDVSMRNIIGXTAO-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]carbonyl}-5,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002445
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4261943
• LogD (pH = 7.4): -1.4262886
• Log P: -1.4261925
• 摩尔折射率: 82.7882 cm^3
• 极化性: 31.23856 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.01
• LOG S: -1.88
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 1