8-[3-(2-fluorophenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 575358
• 分子式: C19H23FN2O4
• 平均质量: 362.3953232
• 单一同位素质量: 362.16418545
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)CCc1c(F)cccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)CCc1ccccc1F)C
• InChI: InChI=1S/C19H23FN2O4/c1-21-17(24)12-14(18(25)26)19(21)8-10-22(11-9-19)16(23)7-6-13-4-2-3-5-15(13)20/h2-5,14H,6-12H2,1H3,(H,25,26)
• InChIKey: GUAGUOFGSSBNHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(2-fluorophenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[3-(2-fluorophenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[3-(2-fluorophenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1835737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7124493
• LogD (pH = 7.4): -2.4227703
• Log P: 0.62179834
• 摩尔折射率: 92.3917 cm^3
• 极化性: 35.501797 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.18
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4