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

• ChemBase编号: 465029
• 分子式: C16H23FN4O2
• 平均质量: 322.3778232
• 单一同位素质量: 322.18050422
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1ncc(cn1)F)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)c1ncc(cn1)F
• InChI: InChI=1S/C16H23FN4O2/c1-2-5-21-11-16(8-13(21)14(22)23)3-6-20(7-4-16)15-18-9-12(17)10-19-15/h9-10,13H,2-8,11H2,1H3,(H,22,23)
• InChIKey: RIBVLHYUJJUIHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.62350404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7904691
• LogD (pH = 7.4): -0.79059076
• Log P: -0.7904446
• 摩尔折射率: 85.3514 cm^3
• 极化性: 32.096054 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.73
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4