2-{[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 689846
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC2([C@H](C[C@H]2O)O)CC1)C
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)Cc1[nH]cc(c(=O)c1C)C)O
• InChI: InChI=1S/C16H24N2O3/c1-10-8-17-12(11(2)15(10)21)9-18-5-3-16(4-6-18)13(19)7-14(16)20/h8,13-14,19-20H,3-7,9H2,1-2H3,(H,17,21)/t13-,14+
• InChIKey: XDXQNHRBMAFCHA-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]methyl}-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.728724
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1448917
• LogD (pH = 7.4): -0.5221218
• Log P: -0.18737912
• 摩尔折射率: 82.3721 cm^3
• 极化性: 31.512632 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: -0.25
• LOG S: -0.11
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 2