3-methyl-7-{2-[2-(trifluoromethyl)phenyl]acetyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 832536
• 分子式: C16H17F3N2O3
• 平均质量: 342.3129896
• 单一同位素质量: 342.11912707
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)Cc1c(C(F)(F)F)cccc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O3/c1-20-9-15(24-14(20)23)6-7-21(10-15)13(22)8-11-4-2-3-5-12(11)16(17,18)19/h2-5H,6-10H2,1H3
• InChIKey: DJIOWDHPCKROPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{2-[2-(trifluoromethyl)phenyl]acetyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-{2-[2-(trifluoromethyl)phenyl]acetyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-{[2-(trifluoromethyl)phenyl]acetyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6945276
• LogD (pH = 7.4): 1.6945277
• Log P: 1.6945277
• 摩尔折射率: 79.356 cm^3
• 极化性: 29.799639 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.0
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3