2-(3-hydroxypropyl)-8-[(2,3,4-trifluorophenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 818177
• 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(Cc1c(c(c(cc1)F)F)F)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccc(c(c2F)F)F)CCC1=O
• InChI: InChI=1S/C19H25F3N2O2/c20-15-4-3-14(17(21)18(15)22)11-23-8-1-6-19(12-23)7-5-16(26)24(13-19)9-2-10-25/h3-4,25H,1-2,5-13H2
• InChIKey: OUXCLLLCKNKHSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-8-[(2,3,4-trifluorophenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-8-[(2,3,4-trifluorophenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-8-(2,3,4-trifluorobenzyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2810262
• LogD (pH = 7.4): 1.6182637
• Log P: 1.7530569
• 摩尔折射率: 93.4157 cm^3
• 极化性: 35.283344 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: 1.68
• LOG S: -3.33
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5