N-methyl-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 791735
• 分子式: C19H23F3N2O2
• 平均质量: 368.3933296
• 单一同位素质量: 368.17116265
• SMILES: N1(C(=O)CC2(C1)CCCC2)CC(=O)N(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1C(F)(F)F)C)CN1CC2(CC1=O)CCCC2
• InChI: InChI=1S/C19H23F3N2O2/c1-23(11-14-6-2-3-7-15(14)19(20,21)22)17(26)12-24-13-18(10-16(24)25)8-4-5-9-18/h2-3,6-7H,4-5,8-13H2,1H3
• InChIKey: XABHEBPOXJPPFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: N-methyl-2-(3-oxo-2-azaspiro[4.4]non-2-yl)-N-[2-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.464909
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5331662
• LogD (pH = 7.4): 2.5331664
• Log P: 2.5331664
• 摩尔折射率: 91.7106 cm^3
• 极化性: 34.475586 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.23
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5