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

• ChemBase编号: 824911
• 分子式: C21H28F2N2O2
• 平均质量: 378.4560264
• 单一同位素质量: 378.21188459
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(C(=O)CC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F)CC(C)(C)C
• InChI: InChI=1S/C21H28F2N2O2/c1-20(2,3)12-17(26)25-11-9-21(14-25)8-5-10-24(19(21)27)13-15-6-4-7-16(22)18(15)23/h4,6-7H,5,8-14H2,1-3H3
• InChIKey: LMMCDTPVCPEMLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.27769 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.11102
• LogD (pH = 7.4): 3.1110206
• Log P: 3.1110206
• 摩尔折射率: 100.1692 cm^3

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.5