4,4,4-trifluoro-1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}butan-1-one

• ChemBase编号: 556002
• 分子式: C20H26F4N2O2
• 平均质量: 402.4262528
• 单一同位素质量: 402.19304096
• SMILES: N1(C(=O)CCC(F)(F)F)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCC(F)(F)F)F
• InChI: InChI=1S/C20H26F4N2O2/c1-28-16-3-4-17(21)15(11-16)12-25-9-2-6-19(13-25)8-10-26(14-19)18(27)5-7-20(22,23)24/h3-4,11H,2,5-10,12-14H2,1H3
• InChIKey: ZAJVSQQCVRSNIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}butan-1-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8142194
• LogD (pH = 7.4): 2.5236602
• Log P: 3.009616
• 摩尔折射率: 98.3443 cm^3
• 极化性: 37.048378 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.38
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4