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

• ChemBase编号: 348746
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: C(c1c(CC(=O)N2CCC3(CC(=O)NC3)CC2)cccc1)(F)(F)F
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c18-17(19,20)13-4-2-1-3-12(13)9-15(24)22-7-5-16(6-8-22)10-14(23)21-11-16/h1-4H,5-11H2,(H,21,23)
• InChIKey: AEMQNKJEESBTKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[2-(trifluoromethyl)phenyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{2-[2-(trifluoromethyl)phenyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[2-(trifluoromethyl)phenyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.184942
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3455505
• LogD (pH = 7.4): 1.3455507
• Log P: 1.3455508
• 摩尔折射率: 82.6193 cm^3
• 极化性: 30.842978 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: 0.93
• LOG S: -2.48
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3