2-{8-[4-(difluoromethoxy)benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid

• ChemBase编号: 685352
• 分子式: C17H18F2N2O6
• 平均质量: 384.3314264
• 单一同位素质量: 384.11329275
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ccc(OC(F)F)cc1)CC2)CC(=O)O
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1CCC2(CC1)CN(C(=O)O2)CC(=O)O)F
• InChI: InChI=1S/C17H18F2N2O6/c18-15(19)26-12-3-1-11(2-4-12)14(24)20-7-5-17(6-8-20)10-21(9-13(22)23)16(25)27-17/h1-4,15H,5-10H2,(H,22,23)
• InChIKey: HJSMENKQEJNUNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[4-(difluoromethoxy)benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC传统名: {8-[4-(difluoromethoxy)benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• 别名: {8-[4-(difluoromethoxy)benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5150476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8336754
• LogD (pH = 7.4): -2.227298
• Log P: 1.1435438
• 摩尔折射率: 86.753 cm^3
• 极化性: 33.034256 Å^3
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.02
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 5