1-(benzyloxy)-8-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 821596
• 分子式: C24H25F3N2O3
• 平均质量: 446.4621096
• 单一同位素质量: 446.18172733
• SMILES: N1(C2(CCN(C(=O)Cc3cc(C(F)(F)F)ccc3)CC2)CCC1=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N2OCc1ccccc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H25F3N2O3/c25-24(26,27)20-8-4-7-19(15-20)16-22(31)28-13-11-23(12-14-28)10-9-21(30)29(23)32-17-18-5-2-1-3-6-18/h1-8,15H,9-14,16-17H2
• InChIKey: QUYHIBXBEULWRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzyloxy)-8-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-(benzyloxy)-8-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-(benzyloxy)-8-{[3-(trifluoromethyl)phenyl]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): 3.4093003
• LogD (pH = 7.4): 3.4093003
• Log P: 3.4093003
• 摩尔折射率: 113.4249 cm^3
• 极化性: 42.8712 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -5.25
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6