8-(6-ethyl-2-methylpyrimidin-4-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 511546
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(nc(nc(c1)CC)C)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C17H26N4O2/c1-4-13-9-15(19-12(2)18-13)21-7-5-17(6-8-21)10-14(16(22)23)20(3)11-17/h9,14H,4-8,10-11H2,1-3H3,(H,22,23)
• InChIKey: ODVVQGHRLDINGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-ethyl-2-methylpyrimidin-4-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(6-ethyl-2-methylpyrimidin-4-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(6-ethyl-2-methyl-4-pyrimidinyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1918299
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8909601
• LogD (pH = 7.4): -0.675893
• Log P: -0.5913691
• 摩尔折射率: 90.0727 cm^3
• 极化性: 34.05345 Å^3
• 极化表面积: 69.56 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: 1.24
• LOG S: -4.65
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3