7-(2-hydroxyethyl)-2-{[2-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 645729
• 分子式: C18H23F3N2O2
• 平均质量: 356.3826296
• 单一同位素质量: 356.17116265
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O2/c19-18(20,21)15-5-2-1-4-14(15)12-22-9-7-17(13-22)6-3-8-23(10-11-24)16(17)25/h1-2,4-5,24H,3,6-13H2
• InChIKey: ZJJADHZKVNRUNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0417534
• LogD (pH = 7.4): 0.6286627
• Log P: 2.0542982
• 摩尔折射率: 89.4796 cm^3
• 极化性: 33.554 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: 1.82
• LOG S: -3.35
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5