8-(5-fluoro-2-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 618174
• 分子式: C17H21FN2O4
• 平均质量: 336.3580432
• 单一同位素质量: 336.14853538
• SMILES: c1(C(=O)N2CCC3(CC(NC3)C(=O)O)CC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC2(CC1)CNC(C2)C(=O)O)F
• InChI: InChI=1S/C17H21FN2O4/c1-24-14-3-2-11(18)8-12(14)15(21)20-6-4-17(5-7-20)9-13(16(22)23)19-10-17/h2-3,8,13,19H,4-7,9-10H2,1H3,(H,22,23)
• InChIKey: GIAACGBYAKSZEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-fluoro-2-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(5-fluoro-2-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(5-fluoro-2-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2778641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5164713
• LogD (pH = 7.4): -1.5165346
• Log P: -1.5164587
• 摩尔折射率: 85.0802 cm^3
• 极化性: 32.60686 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: 0.51
• LOG S: -4.16
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3