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

• ChemBase编号: 759007
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nc(nc(c1)CC)N(C)C)CC2
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H27N5O3/c1-5-12-10-14(20-17(19-12)21(2)3)23-8-6-18(7-9-23)13(16(25)26)11-15(24)22(18)4/h10,13H,5-9,11H2,1-4H3,(H,25,26)
• InChIKey: LASVHLCYFUMUKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7144794
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0037218
• LogD (pH = 7.4): -1.2240337
• Log P: -1.0147012
• 摩尔折射率: 99.6505 cm^3
• 极化性: 36.84553 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.42
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4