1-(benzyloxy)-8-[2-(2,4,6-trifluorophenyl)acetyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 348105
• 分子式: C23H23F3N2O3
• 平均质量: 432.4355296
• 单一同位素质量: 432.16607727
• SMILES: N1(C2(CCN(C(=O)Cc3c(cc(cc3F)F)F)CC2)CCC1=O)OCc1ccccc1
• Canonical SMILES: Fc1cc(F)c(c(c1)F)CC(=O)N1CCC2(CC1)CCC(=O)N2OCc1ccccc1
• InChI: InChI=1S/C23H23F3N2O3/c24-17-12-19(25)18(20(26)13-17)14-22(30)27-10-8-23(9-11-27)7-6-21(29)28(23)31-15-16-4-2-1-3-5-16/h1-5,12-13H,6-11,14-15H2
• InChIKey: KOPSWJIYBZECHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzyloxy)-8-[2-(2,4,6-trifluorophenyl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-(benzyloxy)-8-[2-(2,4,6-trifluorophenyl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-(benzyloxy)-8-[(2,4,6-trifluorophenyl)acetyl]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9595575
• LogD (pH = 7.4): 2.9595575
• Log P: 2.9595575
• 摩尔折射率: 108.1004 cm^3
• 极化性: 40.958855 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.96
• LOG S: -4.88
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5