2-(2-hydroxypropyl)-9-[(2,3,4-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 845237
• 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(Cc1c(c(c(cc1)F)F)F)CC2)CC(O)C
• Canonical SMILES: CC(CN1CC2(CCN(CC2)Cc2ccc(c(c2F)F)F)CCC1=O)O
• InChI: InChI=1S/C19H25F3N2O2/c1-13(25)10-24-12-19(5-4-16(24)26)6-8-23(9-7-19)11-14-2-3-15(20)18(22)17(14)21/h2-3,13,25H,4-12H2,1H3
• InChIKey: NIGLWNYUEGGPCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxypropyl)-9-[(2,3,4-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxypropyl)-9-[(2,3,4-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxypropyl)-9-(2,3,4-trifluorobenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.268643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37333757
• LogD (pH = 7.4): 1.7858697
• Log P: 1.9537648
• 摩尔折射率: 93.1231 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: 4
• 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: 4