N-[2-(2-fluorophenyl)ethyl]-2-oxa-7-azaspiro[4.5]decane-7-carboxamide

• ChemBase编号: 599285
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: N1(C(=O)NCCc2c(F)cccc2)CC2(COCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)COCC2)NCCc1ccccc1F
• InChI: InChI=1S/C17H23FN2O2/c18-15-5-2-1-4-14(15)6-9-19-16(21)20-10-3-7-17(12-20)8-11-22-13-17/h1-2,4-5H,3,6-13H2,(H,19,21)
• InChIKey: ZMUOJMNPTKDKHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-2-oxa-7-azaspiro[4.5]decane-7-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-2-oxa-7-azaspiro[4.5]decane-7-carboxamide
• 别名: N-[2-(2-fluorophenyl)ethyl]-2-oxa-7-azaspiro[4.5]decane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.681791
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9451925
• LogD (pH = 7.4): 1.9451928
• Log P: 1.9451928
• 摩尔折射率: 83.2227 cm^3
• 极化性: 31.842897 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.53
• LOG S: -4.29
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3