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

• ChemBase编号: 434003
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1nccnc1C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1nccnc1C)C(=O)O
• InChI: InChI=1S/C15H20N4O3/c1-10-12(17-5-4-16-10)9-19-6-2-15(3-7-19)11(14(21)22)8-13(20)18-15/h4-5,11H,2-3,6-9H2,1H3,(H,18,20)(H,21,22)
• InChIKey: QPCZSLURAUOHPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3059042
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.441827
• LogD (pH = 7.4): -4.8183246
• Log P: -4.4398723
• 摩尔折射率: 78.0526 cm^3
• 极化性: 30.566618 Å^3
• 极化表面积: 95.42 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: 2
• Log P: -1.77
• LOG S: -1.22
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3