8-(2,6-difluoro-4-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 575207
• 分子式: C17H20F2N2O4
• 平均质量: 354.3485064
• 单一同位素质量: 354.13911357
• SMILES: c1(C(=O)N2CCC3(CC(NC3)C(=O)O)CC2)c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C17H20F2N2O4/c1-25-10-6-11(18)14(12(19)7-10)15(22)21-4-2-17(3-5-21)8-13(16(23)24)20-9-17/h6-7,13,20H,2-5,8-9H2,1H3,(H,23,24)
• InChIKey: AKMZKZQZFBXGIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-difluoro-4-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2,6-difluoro-4-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(2,6-difluoro-4-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1159692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3737642
• LogD (pH = 7.4): -1.3738341
• Log P: -1.3737563
• 摩尔折射率: 85.2966 cm^3
• 极化性: 32.38931 Å^3
• 极化表面积: 78.87 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: 2
• Log P: -0.18
• LOG S: -5.01
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3