1-methyl-2-oxo-8-[2-(propan-2-yl)pyrimidine-5-carbonyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 594483
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cnc(nc1)C(C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1cnc(nc1)C(C)C)C
• InChI: InChI=1S/C18H24N4O4/c1-11(2)15-19-9-12(10-20-15)16(24)22-6-4-18(5-7-22)13(17(25)26)8-14(23)21(18)3/h9-11,13H,4-8H2,1-3H3,(H,25,26)
• InChIKey: GPYHAJQTIVDPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-8-[2-(propan-2-yl)pyrimidine-5-carbonyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(2-isopropylpyrimidine-5-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(2-isopropylpyrimidin-5-yl)carbonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6986275
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0682507
• LogD (pH = 7.4): -3.6083088
• Log P: -0.26620677
• 摩尔折射率: 94.013 cm^3
• 极化性: 35.608723 Å^3
• 极化表面积: 103.7 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: 1
• Log P: -0.85
• LOG S: -2.41
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 3