2-acetyl-8-(4-carboxy-6-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 674520
• 分子式: C17H22N4O5
• 平均质量: 362.38038
• 单一同位素质量: 362.15901982
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1nc(C(=O)O)cc(n1)C)CC2)C(=O)C
• Canonical SMILES: Cc1nc(nc(c1)C(=O)O)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H22N4O5/c1-10-7-12(14(23)24)19-16(18-10)20-5-3-17(4-6-20)8-13(15(25)26)21(9-17)11(2)22/h7,13H,3-6,8-9H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: JBDCPISYFJWZRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-(4-carboxy-6-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(4-carboxy-6-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(4-carboxy-6-methyl-2-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.181782
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.105933
• LogD (pH = 7.4): -6.026524
• Log P: -0.3104969
• 摩尔折射率: 91.6093 cm^3
• 极化性: 34.47692 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: 1.6
• LOG S: -3.21
• 极化表面积: 123.93 Å^2
• 可自由旋转的化学键: 3