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

• ChemBase编号: 637160
• 分子式: C15H18N4O5
• 平均质量: 334.32722
• 单一同位素质量: 334.1277197
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1cc(C(=O)O)ncn1)CC2
• Canonical SMILES: OC(=O)c1ncnc(c1)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C15H18N4O5/c1-18-12(20)6-9(13(21)22)15(18)2-4-19(5-3-15)11-7-10(14(23)24)16-8-17-11/h7-9H,2-6H2,1H3,(H,21,22)(H,23,24)
• InChIKey: ZWAVBMHGPSRRIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5101341
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.0702767
• LogD (pH = 7.4): -6.578999
• Log P: -1.9888371
• 摩尔折射率: 82.9417 cm^3
• 极化性: 30.906912 Å^3
• 极化表面积: 123.93 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: 7
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.95
• 极化表面积: 123.93 Å^2
• 可自由旋转的化学键: 3