9-[4-(difluoromethoxy)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 493143
• 分子式: C17H21F2NO4
• 平均质量: 341.3497464
• 单一同位素质量: 341.1438646
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1CCC2(CC1)OCCCC2O)F
• InChI: InChI=1S/C17H21F2NO4/c18-16(19)24-13-5-3-12(4-6-13)15(22)20-9-7-17(8-10-20)14(21)2-1-11-23-17/h3-6,14,16,21H,1-2,7-11H2
• InChIKey: DWFYKEKQSLUJSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(difluoromethoxy)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[4-(difluoromethoxy)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[4-(difluoromethoxy)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7007424
• LogD (pH = 7.4): 1.7007425
• Log P: 1.7007426
• 摩尔折射率: 83.2705 cm^3
• 极化性: 31.690325 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.82
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3