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

• ChemBase编号: 366825
• 分子式: C18H22F2N2O4
• 平均质量: 368.3750864
• 单一同位素质量: 368.15476363
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1ccc(OC(F)F)cc1)CC2)C
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1CCC2(CC1)CN(C(C2)C(=O)O)C)F
• InChI: InChI=1S/C18H22F2N2O4/c1-21-11-18(10-14(21)16(24)25)6-8-22(9-7-18)15(23)12-2-4-13(5-3-12)26-17(19)20/h2-5,14,17H,6-11H2,1H3,(H,24,25)
• InChIKey: WCOUUSPMTRACCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.287623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6085693
• LogD (pH = 7.4): -0.6093972
• Log P: -0.6085776
• 摩尔折射率: 90.1674 cm^3
• 极化性: 34.26575 Å^3
• 极化表面积: 70.08 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: 1.0
• LOG S: -4.81
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4