3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1-methyl-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 472631
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C19H28N2O4/c1-13(2)15-7-6-14(17(23)20(15)3)18(24)21-10-8-19(9-11-21)16(22)5-4-12-25-19/h6-7,13,16,22H,4-5,8-12H2,1-3H3
• InChIKey: XTYSLWAQMHWHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1-methyl-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-6-isopropyl-1-methylpyridin-2-one
• 别名: 3-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-6-isopropyl-1-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21817529
• LogD (pH = 7.4): 0.21817572
• Log P: 0.21817584
• 摩尔折射率: 97.3152 cm^3
• 极化性: 36.809807 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: 0.52
• LOG S: -2.19
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 2