8-[4-(4-fluorophenyl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 794216
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: N1(C(=O)CCCc2ccc(F)cc2)CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)CCCc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN2O2/c19-15-6-4-14(5-7-15)2-1-3-17(23)21-10-8-18(9-11-21)12-16(22)20-13-18/h4-7H,1-3,8-13H2,(H,20,22)
• InChIKey: UBIJHPPSDLMWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(4-fluorophenyl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[4-(4-fluorophenyl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[4-(4-fluorophenyl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.598159
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4995413
• LogD (pH = 7.4): 1.4995415
• Log P: 1.4995415
• 摩尔折射率: 86.064 cm^3
• 极化性: 33.064716 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.06
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4