8-cyclopropanecarbonyl-2-(2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 861146
• 分子式: C20H23FN2O4
• 平均质量: 374.4060232
• 单一同位素质量: 374.16418545
• SMILES: N1(C(=O)c2c(F)cccc2)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1ccccc1F)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C20H23FN2O4/c21-15-4-2-1-3-14(15)18(25)23-12-20(11-16(23)19(26)27)7-9-22(10-8-20)17(24)13-5-6-13/h1-4,13,16H,5-12H2,(H,26,27)
• InChIKey: BDBANHWENOXGIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-(2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-cyclopropanecarbonyl-2-(2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(cyclopropylcarbonyl)-2-(2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6138525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3795666
• LogD (pH = 7.4): -1.835717
• Log P: 1.5024452
• 摩尔折射率: 95.5821 cm^3
• 极化性: 36.413906 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.98
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3