8-(5-chloro-2-methylpyrimidine-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 419695
• 分子式: C15H19ClN4O3
• 平均质量: 338.78936
• 单一同位素质量: 338.11456817
• SMILES: c1(C(=O)N2CCC3(CC(NC3)C(=O)O)CC2)nc(ncc1Cl)C
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)c1nc(C)ncc1Cl
• InChI: InChI=1S/C15H19ClN4O3/c1-9-17-7-10(16)12(19-9)13(21)20-4-2-15(3-5-20)6-11(14(22)23)18-8-15/h7,11,18H,2-6,8H2,1H3,(H,22,23)
• InChIKey: SWRQFHLYOMGMRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.1
• LOG S: -5.14
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 2
• LogD (pH = 5.5): -2.1830688
• LogD (pH = 7.4): -2.1831288
• Log P: -2.1830559
• 摩尔折射率: 84.1221 cm^3
• 极化性: 32.347855 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 1.2870098
• 质子受体: 6