N-[2-(4-fluorophenyl)ethyl]-2-{6-oxo-2,7-diazaspiro[4.5]decan-2-yl}acetamide

• ChemBase编号: 454620
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: C12(C(=O)NCCC2)CN(CC(=O)NCCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(CN1CCC2(C1)CCCNC2=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O2/c19-15-4-2-14(3-5-15)6-10-20-16(23)12-22-11-8-18(13-22)7-1-9-21-17(18)24/h2-5H,1,6-13H2,(H,20,23)(H,21,24)
• InChIKey: PBKFIEFEHFDCEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-{6-oxo-2,7-diazaspiro[4.5]decan-2-yl}acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-{6-oxo-2,7-diazaspiro[4.5]decan-2-yl}acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-(6-oxo-2,7-diazaspiro[4.5]dec-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.3521595
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7938979
• LogD (pH = 7.4): -0.02570449
• Log P: 0.96895546
• 摩尔折射率: 90.0918 cm^3
• 极化性: 34.593937 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.58
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5