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

• ChemBase编号: 413145
• 分子式: C15H22FN5O2
• 平均质量: 323.3658832
• 单一同位素质量: 323.17575319
• SMILES: n1c(N2CCC3(CC(NC3)C(=O)O)CC2)ncc(c1N(C)C)F
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C15H22FN5O2/c1-20(2)12-10(16)8-17-14(19-12)21-5-3-15(4-6-21)7-11(13(22)23)18-9-15/h8,11,18H,3-7,9H2,1-2H3,(H,22,23)
• InChIKey: UIHNNKXNGDKARV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0945953
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2282381
• LogD (pH = 7.4): -1.0930479
• Log P: -1.0916388
• 摩尔折射率: 85.5262 cm^3
• 极化性: 31.42907 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: 2.24
• LOG S: -5.54
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3