8-[1-(2-fluorophenyl)cyclopropanecarbonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 474216
• 分子式: C20H23FN2O4
• 平均质量: 374.4060232
• 单一同位素质量: 374.16418545
• SMILES: C1(C(=O)N2CCC3(C(CC(=O)N3C)C(=O)O)CC2)(CC1)c1c(F)cccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)C1(CC1)c1ccccc1F)C
• InChI: InChI=1S/C20H23FN2O4/c1-22-16(24)12-14(17(25)26)20(22)8-10-23(11-9-20)18(27)19(6-7-19)13-4-2-3-5-15(13)21/h2-5,14H,6-12H2,1H3,(H,25,26)
• InChIKey: GLKIOFVKCAOUMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(2-fluorophenyl)cyclopropanecarbonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[1-(2-fluorophenyl)cyclopropanecarbonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9907827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70583355
• LogD (pH = 7.4): -2.3518314
• Log P: 0.81250435
• 摩尔折射率: 95.064 cm^3
• 极化性: 36.615982 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: 1.33
• LOG S: -3.07
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3