8-[2-(trifluoromethyl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 349817
• 分子式: C16H17F3N2O3
• 平均质量: 342.3129896
• 单一同位素质量: 342.11912707
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O3/c17-16(18,19)12-5-2-1-4-11(12)13(22)21-8-3-6-15(7-9-21)10-20-14(23)24-15/h1-2,4-5H,3,6-10H2,(H,20,23)
• InChIKey: ZLTWHRORULWUPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(trifluoromethyl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[2-(trifluoromethyl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[2-(trifluoromethyl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 11.310289
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.068008
• LogD (pH = 7.4): 2.0679615
• Log P: 2.0680087
• 摩尔折射率: 79.9179 cm^3
• 极化性: 29.606106 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.24
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2