7-(cyclopropylmethyl)-2-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 623284
• 分子式: C20H24F4N2O
• 平均质量: 384.4109728
• 单一同位素质量: 384.18247628
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2cc(C(F)(F)F)c(cc2)F)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1ccc(c(c1)C(F)(F)F)F)CC1CC1
• InChI: InChI=1S/C20H24F4N2O/c21-17-5-4-15(10-16(17)20(22,23)24)11-25-9-7-19(13-25)6-1-8-26(18(19)27)12-14-2-3-14/h4-5,10,14H,1-3,6-9,11-13H2
• InChIKey: LIXDJMYYJZHLLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[4-fluoro-3-(trifluoromethyl)benzyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.42
• LOG S: -4.92
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2

JChem

• LogD (pH = 5.5): 1.1008984
• LogD (pH = 7.4): 2.8732624
• Log P: 3.6676793
• 摩尔折射率: 95.3457 cm^3
• 极化性: 35.58891 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
• 质子受体: 2
• 质子供体: 0