8-(2-fluorobenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 530304
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: C(=O)(c1c(F)cccc1)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccccc1F
• InChI: InChI=1S/C17H21FN2O3/c1-19-11-17(10-14(19)16(22)23)6-8-20(9-7-17)15(21)12-4-2-3-5-13(12)18/h2-5,14H,6-11H2,1H3,(H,22,23)
• InChIKey: BQDZYVGJCIGLKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.135946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2350018
• LogD (pH = 7.4): -1.235836
• Log P: -1.2350146
• 摩尔折射率: 83.9117 cm^3
• 极化性: 31.883163 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -4.85
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2