2-(2,2-dimethylpropyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 467980
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(CC(C)(C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)CC(C)(C)C)F
• InChI: InChI=1S/C21H31FN2O2/c1-20(2,3)14-23-11-9-21(15-23)8-5-10-24(19(21)25)13-16-12-17(26-4)6-7-18(16)22/h6-7,12H,5,8-11,13-15H2,1-4H3
• InChIKey: WPEVKYIIQCPANC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2,2-dimethylpropyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2,2-dimethylpropyl)-7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.009670037
• LogD (pH = 7.4): 0.60867006
• Log P: 3.4738863
• 摩尔折射率: 102.0355 cm^3
• 极化性: 39.55511 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -2.54
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4