8-(5-chloro-3-fluoropyridin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 583748
• 分子式: C15H17ClFN3O3
• 平均质量: 341.7651832
• 单一同位素质量: 341.09424732
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1ncc(cc1F)Cl)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1ncc(cc1F)Cl)C
• InChI: InChI=1S/C15H17ClFN3O3/c1-19-12(21)7-10(14(22)23)15(19)2-4-20(5-3-15)13-11(17)6-9(16)8-18-13/h6,8,10H,2-5,7H2,1H3,(H,22,23)
• InChIKey: UTALZQRPXPZVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chloro-3-fluoropyridin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(5-chloro-3-fluoropyridin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(5-chloro-3-fluoropyridin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8614423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6619154
• LogD (pH = 7.4): -2.2486243
• Log P: 0.88380826
• 摩尔折射率: 82.2575 cm^3
• 极化性: 31.015182 Å^3
• 极化表面积: 73.74 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: 1.18
• LOG S: -2.7
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2