8-(2-chloro-6-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 762827
• 分子式: C16H18ClFN2O3
• 平均质量: 340.7771232
• 单一同位素质量: 340.09899835
• SMILES: C(=O)(c1c(F)cccc1Cl)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C16H18ClFN2O3/c17-10-2-1-3-11(18)13(10)14(21)20-6-4-16(5-7-20)8-12(15(22)23)19-9-16/h1-3,12,19H,4-9H2,(H,22,23)
• InChIKey: SXMIWQALUGVWPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1961119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.75475246
• LogD (pH = 7.4): -0.7548194
• Log P: -0.75474256
• 摩尔折射率: 83.4218 cm^3
• 极化性: 32.012928 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 0.2
• LOG S: -5.24
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2