N-[1-(2,5-difluorophenyl)cyclopropyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 689904
• 分子式: C18H19F2NO3
• 平均质量: 335.3451664
• 单一同位素质量: 335.13329991
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)C2C3(OC(=O)C2)CCCC3)CC1
• Canonical SMILES: O=C(C1CC(=O)OC21CCCC2)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C18H19F2NO3/c19-11-3-4-14(20)12(9-11)17(7-8-17)21-16(23)13-10-15(22)24-18(13)5-1-2-6-18/h3-4,9,13H,1-2,5-8,10H2,(H,21,23)
• InChIKey: WJIKDJJOYJQSQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.61

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.100564
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6226175
• LogD (pH = 7.4): 2.6226099
• Log P: 2.6226175
• 摩尔折射率: 81.5619 cm^3
• 极化性: 31.669544 Å^3
• 极化表面积: 55.4 Å^2