1-methyl-8-[3-(methylcarbamoyl)pyridin-2-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 395923
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1c(C(=O)NC)cccn1)CC2
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-18-15(23)11-4-3-7-19-14(11)21-8-5-17(6-9-21)12(16(24)25)10-13(22)20(17)2/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,18,23)(H,24,25)
• InChIKey: YBYUVLMRQQBNBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[3-(methylcarbamoyl)pyridin-2-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-[3-(methylcarbamoyl)pyridin-2-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-{3-[(methylamino)carbonyl]pyridin-2-yl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7349992
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4219882
• LogD (pH = 7.4): -3.893165
• Log P: -2.0078688
• 摩尔折射率: 91.2114 cm^3
• 极化性: 34.03191 Å^3
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.5
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 3