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

• ChemBase编号: 377830
• 分子式: C18H23FN2O4
• 平均质量: 350.3846232
• 单一同位素质量: 350.16418545
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)CCOc1ccc(F)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)CCOc1ccc(cc1)F)C
• InChI: InChI=1S/C18H23FN2O4/c1-20-16(22)12-15(17(23)24)18(20)6-8-21(9-7-18)10-11-25-14-4-2-13(19)3-5-14/h2-5,15H,6-12H2,1H3,(H,23,24)
• InChIKey: ZTKOREAERWYOMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8180804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9709119
• LogD (pH = 7.4): -1.9984975
• Log P: -1.9668616
• 摩尔折射率: 89.3498 cm^3
• 极化性: 34.63898 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.32
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5