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

• ChemBase编号: 677465
• 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)c1c(c(c(cc1)OC)F)F)CC2
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H20F2N2O5/c1-21-13(23)9-11(17(25)26)18(21)5-7-22(8-6-18)16(24)10-3-4-12(27-2)15(20)14(10)19/h3-4,11H,5-9H2,1-2H3,(H,25,26)
• InChIKey: RLUHIUJNMHCIOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.729852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5878776
• LogD (pH = 7.4): -3.1111073
• Log P: 0.18209496
• 摩尔折射率: 90.4189 cm^3
• 极化性: 34.00767 Å^3
• 极化表面积: 87.15 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.57
• 极化表面积: 87.15 Å^2