2-(2-hydroxyethyl)-9-{[3-(trifluoromethyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 591406
• 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)CCN(Cc1cc(C(F)(F)F)ccc1)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2cccc(c2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C19H25F3N2O2/c20-19(21,22)16-3-1-2-15(12-16)13-23-8-6-18(7-9-23)5-4-17(26)24(14-18)10-11-25/h1-3,12,25H,4-11,13-14H2
• InChIKey: YGMVPHHMNQRUFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-{[3-(trifluoromethyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-{[3-(trifluoromethyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[3-(trifluoromethyl)benzyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48586527
• LogD (pH = 7.4): 1.2789257
• Log P: 1.9869324
• 摩尔折射率: 94.0288 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: 1.9
• LOG S: -3.52
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5