7-(2,2-dimethylpropyl)-2-[3-(2-fluorophenyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 669532
• 分子式: C22H31FN2O2
• 平均质量: 374.4921432
• 单一同位素质量: 374.23695646
• SMILES: C12(C(=O)N(CC(C)(C)C)CCC2)CN(C(=O)CCc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC(C)(C)C)CCc1ccccc1F
• InChI: InChI=1S/C22H31FN2O2/c1-21(2,3)15-25-13-6-11-22(20(25)27)12-14-24(16-22)19(26)10-9-17-7-4-5-8-18(17)23/h4-5,7-8H,6,9-16H2,1-3H3
• InChIKey: LNMRRWADCJUPNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-[3-(2-fluorophenyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-[3-(2-fluorophenyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,2-dimethylpropyl)-2-[3-(2-fluorophenyl)propanoyl]-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): 3.4128847
• LogD (pH = 7.4): 3.4128873
• Log P: 3.4128873
• 摩尔折射率: 104.5538 cm^3
• 极化性: 40.410748 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.9
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5