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

• ChemBase编号: 631593
• 分子式: C17H18ClFN2O4
• 平均质量: 368.7872232
• 单一同位素质量: 368.09391297
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cc(cc(c1)F)Cl)CC2
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C17H18ClFN2O4/c1-20-14(22)9-13(16(24)25)17(20)2-4-21(5-3-17)15(23)10-6-11(18)8-12(19)7-10/h6-8,13H,2-5,9H2,1H3,(H,24,25)
• InChIKey: IGDBSEZAYSFHMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.718937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97941375
• LogD (pH = 7.4): -2.4966407
• Log P: 0.80110896
• 摩尔折射率: 88.5441 cm^3
• 极化性: 33.606056 Å^3
• 极化表面积: 77.92 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: 0.61
• LOG S: -2.41
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2