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

• ChemBase编号: 412447
• 分子式: C14H19FN4O2
• 平均质量: 294.3246632
• 单一同位素质量: 294.14920409
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1ncc(cn1)F)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)c1ncc(cn1)F
• InChI: InChI=1S/C14H19FN4O2/c1-18-9-14(6-11(18)12(20)21)2-4-19(5-3-14)13-16-7-10(15)8-17-13/h7-8,11H,2-6,9H2,1H3,(H,20,21)
• InChIKey: XECDUKPFLVBUCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.5015385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.669764
• LogD (pH = 7.4): -1.6703327
• Log P: -1.6697538
• 摩尔折射率: 76.0788 cm^3
• 极化性: 28.443504 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -4.62
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2