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

• ChemBase编号: 789187
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C1CCN(c3c(F)cccc3)CC1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C1CCN(CC1)c1ccccc1F)C(=O)O
• InChI: InChI=1S/C20H26FN3O3/c21-16-3-1-2-4-17(16)24-9-5-14(6-10-24)23-11-7-20(8-12-23)15(19(26)27)13-18(25)22-20/h1-4,14-15H,5-13H2,(H,22,25)(H,26,27)
• InChIKey: GQEAQKCSLFKUCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.040196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.930625
• LogD (pH = 7.4): -1.9249308
• Log P: -1.9212685
• 摩尔折射率: 99.8505 cm^3
• 极化性: 38.02864 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 1.23
• LOG S: -2.99
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3