4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 830900
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C20H26N2O4/c1-14-4-5-16(21-13-14)19(25)8-10-22(11-9-19)18(24)15-12-17(23)26-20(15)6-2-3-7-20/h4-5,13,15,25H,2-3,6-12H2,1H3
• InChIKey: NJAHTUSNFNGLKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 13.397588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9763938
• LogD (pH = 7.4): 1.0932506
• Log P: 1.094984
• 摩尔折射率: 95.0512 cm^3
• 极化性: 37.410446 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.4
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 2