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

• ChemBase编号: 788116
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nc(nc(c1)CCC)C)CC2
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-4-5-13-10-15(20-12(2)19-13)22-8-6-18(7-9-22)14(17(24)25)11-16(23)21(18)3/h10,14H,4-9,11H2,1-3H3,(H,24,25)
• InChIKey: LNKCELSQJUYKMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.707006
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1284163
• LogD (pH = 7.4): -1.6781769
• Log P: -1.111852
• 摩尔折射率: 94.5013 cm^3
• 极化性: 35.614864 Å^3
• 极化表面积: 86.63 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: 1.26
• LOG S: -2.8
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4