7-(cyclopropylmethyl)-2-{[4-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 638028
• 分子式: C20H27F3N2
• 平均质量: 352.4369896
• 单一同位素质量: 352.21263353
• SMILES: C(c1ccc(CN2CC3(CN(CC4CC4)CCC3)CC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)CN1CCC2(C1)CCCN(C2)CC1CC1)(F)F
• InChI: InChI=1S/C20H27F3N2/c21-20(22,23)18-6-4-17(5-7-18)13-25-11-9-19(15-25)8-1-10-24(14-19)12-16-2-3-16/h4-7,16H,1-3,8-15H2
• InChIKey: LWOGPOUTFLJWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{[4-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{[4-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclopropylmethyl)-2-[4-(trifluoromethyl)benzyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.4309272
• LogD (pH = 7.4): 0.9015322
• Log P: 4.1208506
• 摩尔折射率: 95.298 cm^3
• 极化性: 36.064804 Å^3
• 极化表面积: 6.48 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: 4.75
• LOG S: -3.39
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4