8-[6-(dimethylcarbamoyl)pyrazin-2-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 524887
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(nc(N2CCC3(CN(C(C(=O)O)C3)C)CC2)cnc1)C(=O)N(C)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)c1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C17H25N5O3/c1-20(2)15(23)12-9-18-10-14(19-12)22-6-4-17(5-7-22)8-13(16(24)25)21(3)11-17/h9-10,13H,4-8,11H2,1-3H3,(H,24,25)
• InChIKey: UTZUMJCAPGQXHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-(dimethylcarbamoyl)pyrazin-2-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[6-(dimethylcarbamoyl)pyrazin-2-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-{6-[(dimethylamino)carbonyl]-2-pyrazinyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1026477
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.724747
• LogD (pH = 7.4): -2.725324
• Log P: -2.7247534
• 摩尔折射率: 93.7516 cm^3
• 极化性: 35.26185 Å^3
• 极化表面积: 89.87 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: 6
• 质子供体: 1
• Log P: -0.53
• LOG S: -4.66
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3