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

• ChemBase编号: 564291
• 分子式: C18H22F2N2O4
• 平均质量: 368.3750864
• 单一同位素质量: 368.15476363
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)C)CC2)c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C18H22F2N2O4/c1-21-10-18(9-13(21)17(24)25)5-7-22(8-6-18)16(23)11-3-4-12(19)15(26-2)14(11)20/h3-4,13H,5-10H2,1-2H3,(H,24,25)
• InChIKey: HDYJTTIHMKDZSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0813732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2499847
• LogD (pH = 7.4): -1.2508209
• Log P: -1.2499988
• 摩尔折射率: 90.5913 cm^3
• 极化性: 34.204933 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -4.51
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3