2-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one

• ChemBase编号: 634149
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: N1(C(=O)CN2C(=O)CC3(C2)CCCCC3)C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)CN1CC2(CC1=O)CCCCC2
• InChI: InChI=1S/C20H25FN2O2/c21-16-6-4-15(5-7-16)17-8-11-23(17)19(25)13-22-14-20(12-18(22)24)9-2-1-3-10-20/h4-7,17H,1-3,8-14H2
• InChIKey: VLWNCWMKAZYSKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one
• IUPAC传统名: 2-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one
• 别名: 2-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.396156
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1907902
• LogD (pH = 7.4): 2.1907902
• Log P: 2.1907902
• 摩尔折射率: 93.1209 cm^3
• 极化性: 36.012722 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.25
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3