7-(cyclopropylmethyl)-2-{[2-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 780153
• 分子式: C20H25F3N2O
• 平均质量: 366.4205096
• 单一同位素质量: 366.19189809
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1ccccc1C(F)(F)F)CC1CC1
• InChI: InChI=1S/C20H25F3N2O/c21-20(22,23)17-5-2-1-4-16(17)13-24-11-9-19(14-24)8-3-10-25(18(19)26)12-15-6-7-15/h1-2,4-5,15H,3,6-14H2
• InChIKey: UDLOXIBIGJJJMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{[2-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{[2-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[2-(trifluoromethyl)benzyl]-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): 0.42892483
• LogD (pH = 7.4): 2.0993416
• Log P: 3.5249774
• 摩尔折射率: 95.1293 cm^3
• 极化性: 35.815475 Å^3
• 极化表面积: 23.55 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: 3.34
• LOG S: -4.72
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5