2-[2-chloro-5-(trifluoromethyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 395577
• 分子式: C16H16ClF3N2O2
• 平均质量: 360.7586496
• 单一同位素质量: 360.0852401
• SMILES: c1(C(=O)N2CC3(C(=O)NCCC3)CC2)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: O=C1NCCCC21CCN(C2)C(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C16H16ClF3N2O2/c17-12-3-2-10(16(18,19)20)8-11(12)13(23)22-7-5-15(9-22)4-1-6-21-14(15)24/h2-3,8H,1,4-7,9H2,(H,21,24)
• InChIKey: ROIWJBIEWBSMEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-5-(trifluoromethyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-chloro-5-(trifluoromethyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-chloro-5-(trifluoromethyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.922934
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.481364
• LogD (pH = 7.4): 2.4813528
• Log P: 2.4813645
• 摩尔折射率: 83.4245 cm^3
• 极化性: 30.823782 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.27
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2