7-[(3,4-difluorophenyl)methyl]-2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 319024
• 分子式: C20H26F2N2O2
• 平均质量: 364.4294464
• 单一同位素质量: 364.19623452
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(C(=O)C(C)(C)C)CC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCC2(C1)CCCN(C2=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H26F2N2O2/c1-19(2,3)17(25)24-10-8-20(13-24)7-4-9-23(18(20)26)12-14-5-6-15(21)16(22)11-14/h5-6,11H,4,7-10,12-13H2,1-3H3
• InChIKey: QGDYYCQEYSUQDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1783853
• LogD (pH = 7.4): 3.1783862
• Log P: 3.1783862
• 摩尔折射率: 95.62 cm^3
• 极化性: 36.447803 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: 2.1
• LOG S: -3.28
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3