8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 460322
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1c(N2CCC3(CC(NC3)C(=O)O)CC2)ncc(c1N(C)C)C
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C16H25N5O2/c1-11-9-17-15(19-13(11)20(2)3)21-6-4-16(5-7-21)8-12(14(22)23)18-10-16/h9,12,18H,4-8,10H2,1-3H3,(H,22,23)
• InChIKey: KZXGYYUDZYCXEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[4-(dimethylamino)-5-methyl-2-pyrimidinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2540395
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.797656
• LogD (pH = 7.4): -0.8069617
• Log P: -0.7242985
• 摩尔折射率: 90.351 cm^3
• 极化性: 33.445316 Å^3
• 极化表面积: 81.59 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: 2
• Log P: 1.91
• LOG S: -5.23
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3