8-[2-chloro-5-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 447502
• 分子式: C16H16ClF3N2O2
• 平均质量: 360.7586496
• 单一同位素质量: 360.0852401
• SMILES: c1(C(=O)N2CCC3(CC(=O)NC3)CC2)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C16H16ClF3N2O2/c17-12-2-1-10(16(18,19)20)7-11(12)14(24)22-5-3-15(4-6-22)8-13(23)21-9-15/h1-2,7H,3-6,8-9H2,(H,21,23)
• InChIKey: NAKMYYFCUGVSED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-chloro-5-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-chloro-5-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[2-chloro-5-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.238062
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9694299
• LogD (pH = 7.4): 1.9694295
• Log P: 1.96943
• 摩尔折射率: 83.3727 cm^3
• 极化性: 30.823786 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: 1.22
• LOG S: -2.87
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1