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

• ChemBase编号: 678896
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nccnc1C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1nccnc1C)C
• InChI: InChI=1S/C15H20N4O3/c1-10-13(17-6-5-16-10)19-7-3-15(4-8-19)11(14(21)22)9-12(20)18(15)2/h5-6,11H,3-4,7-9H2,1-2H3,(H,21,22)
• InChIKey: FWVAPXQLXZYVDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-(3-methylpyrazin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-(3-methylpyrazin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-(3-methyl-2-pyrazinyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8929212
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.465221
• LogD (pH = 7.4): -4.0662656
• Log P: -0.8451034
• 摩尔折射率: 79.6709 cm^3
• 极化性: 30.200584 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.88
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2