2-(2-hydroxyethyl)-8-{[4-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 597183
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccc(C(F)(F)F)cc1)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2ccc(cc2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C19H25F3N2O2/c20-19(21,22)16-4-2-15(3-5-16)12-23-9-1-7-18(13-23)8-6-17(26)24(14-18)10-11-25/h2-5,25H,1,6-14H2
• InChIKey: BUKMJCOMDYQSMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-{[4-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-{[4-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[4-(trifluoromethyl)benzyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8906218
• LogD (pH = 7.4): 0.8112426
• Log P: 2.14284
• 摩尔折射率: 93.8748 cm^3
• 极化性: 35.37519 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.02
• LOG S: -3.63
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5