8-[3-(difluoromethoxy)benzoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 774334
• 分子式: C18H20F2N2O5
• 平均质量: 382.3586064
• 单一同位素质量: 382.13402819
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cc(OC(F)F)ccc1)CC2
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)F
• InChI: InChI=1S/C18H20F2N2O5/c1-21-14(23)10-13(16(25)26)18(21)5-7-22(8-6-18)15(24)11-3-2-4-12(9-11)27-17(19)20/h2-4,9,13,17H,5-8,10H2,1H3,(H,25,26)
• InChIKey: BJXSTPYWCAFNGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(difluoromethoxy)benzoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[3-(difluoromethoxy)benzoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[3-(difluoromethoxy)benzoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8791618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80234605
• LogD (pH = 7.4): -2.4007876
• Log P: 0.8234493
• 摩尔折射率: 89.995 cm^3
• 极化性: 34.070137 Å^3
• 极化表面积: 87.15 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.63
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4