2-cyclopropanecarbonyl-8-(4-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 383266
• 分子式: C20H23FN2O4
• 平均质量: 374.4060232
• 单一同位素质量: 374.16418545
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1ccc(cc1)F)CC2
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C20H23FN2O4/c21-15-5-3-13(4-6-15)17(24)22-9-7-20(8-10-22)11-16(19(26)27)23(12-20)18(25)14-1-2-14/h3-6,14,16H,1-2,7-12H2,(H,26,27)
• InChIKey: PHSKMDBRSDZEOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-(4-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-(4-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-(4-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6071534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38605645
• LogD (pH = 7.4): -1.8381009
• Log P: 1.5024452
• 摩尔折射率: 95.5821 cm^3
• 极化性: 36.41195 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: 0.29
• LOG S: -3.49
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3