8-{[4-(difluoromethoxy)phenyl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 527802
• 分子式: C18H22F2N2O4
• 平均质量: 368.3750864
• 单一同位素质量: 368.15476363
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O)F
• InChI: InChI=1S/C18H22F2N2O4/c1-21-15(23)10-14(16(24)25)18(21)6-8-22(9-7-18)11-12-2-4-13(5-3-12)26-17(19)20/h2-5,14,17H,6-11H2,1H3,(H,24,25)
• InChIKey: WBKCMOFHBMNJPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8413591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2633189
• LogD (pH = 7.4): -1.293429
• Log P: -1.2590816
• 摩尔折射率: 89.6659 cm^3
• 极化性: 34.4656 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.1
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5