8-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 757115
• 分子式: C17H18F4N2O3
• 平均质量: 374.3300328
• 单一同位素质量: 374.12535533
• SMILES: C(=O)(c1c(OC(C(F)F)(F)F)cccc1)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C17H18F4N2O3/c18-15(19)17(20,21)26-12-4-2-1-3-11(12)14(25)23-7-5-16(6-8-23)9-13(24)22-10-16/h1-4,15H,5-10H2,(H,22,24)
• InChIKey: RNSABBGLJUJSIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.934448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6443399
• LogD (pH = 7.4): 1.6443399
• Log P: 1.64434
• 摩尔折射率: 84.1829 cm^3
• 极化性: 31.282558 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.25
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3