2-{2-[3-(trifluoromethyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 474780
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: C12(C(=O)NCCC2)CN(C(=O)Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c18-17(19,20)13-4-1-3-12(9-13)10-14(23)22-8-6-16(11-22)5-2-7-21-15(16)24/h1,3-4,9H,2,5-8,10-11H2,(H,21,24)
• InChIKey: ANMKPANEQSYCOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(trifluoromethyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{2-[3-(trifluoromethyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[3-(trifluoromethyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.427147
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8574849
• LogD (pH = 7.4): 1.8574847
• Log P: 1.857485
• 摩尔折射率: 82.6711 cm^3
• 极化性: 30.84297 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.55
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3