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

• ChemBase编号: 846557
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1nc(C)cc(n1)C1CCC1)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-11-9-14(12-3-2-4-12)20-17(19-11)22-7-5-18(6-8-22)13(16(24)25)10-15(23)21-18/h9,12-13H,2-8,10H2,1H3,(H,21,23)(H,24,25)
• InChIKey: ASMZKQJOYZQGRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5594275
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.043338
• LogD (pH = 7.4): -2.4506404
• Log P: -0.3627005
• 摩尔折射率: 91.9765 cm^3
• 极化性: 34.90163 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: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.94
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3