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

• ChemBase编号: 408009
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(C(=O)C(C)(C)C)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)C(=O)C(C)(C)C
• InChI: InChI=1S/C20H27FN2O2/c1-19(2,3)17(24)23-12-10-20(14-23)9-4-11-22(18(20)25)13-15-5-7-16(21)8-6-15/h5-8H,4,9-14H2,1-3H3
• InChIKey: OSBKXTMEQJBNLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0356834
• LogD (pH = 7.4): 3.0356843
• Log P: 3.0356843
• 摩尔折射率: 95.4036 cm^3
• 极化性: 36.73381 Å^3

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.97