5-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 684702
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OC)O)CC2)cn(c(=O)cc1)C
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccc(=O)n(c1)C)O
• InChI: InChI=1S/C16H22N2O4/c1-17-10-11(3-4-14(17)20)15(21)18-7-5-16(6-8-18)12(19)9-13(16)22-2/h3-4,10,12-13,19H,5-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: AJXIERMYAYGMLE-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]-1-methylpyridin-2-one
• 别名: 5-{[(1R*,3S*)-1-hydroxy-3-methoxy-7-azaspiro[3.5]non-7-yl]carbonyl}-1-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.6818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1570146
• LogD (pH = 7.4): -1.1570132
• Log P: -1.1570132
• 摩尔折射率: 82.2599 cm^3
• 极化性: 31.30843 Å^3
• 极化表面积: 70.08 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: 1
• Log P: -1.35
• LOG S: -1.59
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 2