8-[5-fluoro-2-(hydroxymethyl)pyridin-4-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 615650
• 分子式: C16H20FN3O4
• 平均质量: 337.3461032
• 单一同位素质量: 337.14378436
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1c(cnc(c1)CO)F)CC2
• Canonical SMILES: OCc1ncc(c(c1)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)F
• InChI: InChI=1S/C16H20FN3O4/c1-19-14(22)7-11(15(23)24)16(19)2-4-20(5-3-16)13-6-10(9-21)18-8-12(13)17/h6,8,11,21H,2-5,7,9H2,1H3,(H,23,24)
• InChIKey: MHAGFJPUEOMOET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-fluoro-2-(hydroxymethyl)pyridin-4-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[5-fluoro-2-(hydroxymethyl)pyridin-4-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[5-fluoro-2-(hydroxymethyl)pyridin-4-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8922431
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.553086
• LogD (pH = 7.4): -3.7655368
• Log P: -2.4686944
• 摩尔折射率: 83.4329 cm^3
• 极化性: 31.549314 Å^3
• 极化表面积: 93.97 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: -0.61
• LOG S: -2.45
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 3