8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 658521
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCC2(C(CC(=O)N2C)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1nc(nc(c1C)C)N(C)C)C
• InChI: InChI=1S/C18H27N5O3/c1-11-12(2)19-17(21(3)4)20-15(11)23-8-6-18(7-9-23)13(16(25)26)10-14(24)22(18)5/h13H,6-10H2,1-5H3,(H,25,26)
• InChIKey: CUZVFBQJLGRMQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8135374
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1859971
• LogD (pH = 7.4): -1.4373904
• Log P: -1.1991193
• 摩尔折射率: 100.0648 cm^3
• 极化性: 36.772182 Å^3
• 极化表面积: 89.87 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: 1
• Log P: 1.78
• LOG S: -3.35
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3