2-(5-methylpyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 374349
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: N1(C(=O)c2ncc(nc2)C)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: O=C(c1ncc(nc1)C)N1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C15H20N4O3/c1-10-7-18-11(8-17-10)13(20)19-9-15(2-4-16-5-3-15)6-12(19)14(21)22/h7-8,12,16H,2-6,9H2,1H3,(H,21,22)
• InChIKey: LZUXGEIRGBKQGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methylpyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-(5-methylpyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[(5-methyl-2-pyrazinyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1002915
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.421039
• LogD (pH = 7.4): -3.4205487
• Log P: -3.4200122
• 摩尔折射率: 78.3063 cm^3
• 极化性: 30.36934 Å^3
• 极化表面积: 95.42 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: 6
• 质子供体: 2
• Log P: -1.2
• LOG S: -1.71
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 2