1-methyl-8-[2-(6-methylpyridin-2-yl)ethyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 536110
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)CCc1nc(ccc1)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)CCc1cccc(n1)C)C
• InChI: InChI=1S/C18H25N3O3/c1-13-4-3-5-14(19-13)6-9-21-10-7-18(8-11-21)15(17(23)24)12-16(22)20(18)2/h3-5,15H,6-12H2,1-2H3,(H,23,24)
• InChIKey: IYPTXFFUELVICF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[2-(6-methylpyridin-2-yl)ethyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-[2-(6-methylpyridin-2-yl)ethyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-[2-(6-methylpyridin-2-yl)ethyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.721198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8397284
• LogD (pH = 7.4): -2.8197992
• Log P: -2.8065314
• 摩尔折射率: 89.8056 cm^3
• 极化性: 35.02479 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.01
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4