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

• ChemBase编号: 503275
• 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)c1c(cc(cc1)Cl)F)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1ccc(cc1F)Cl)C
• InChI: InChI=1S/C17H18ClFN2O4/c1-20-14(22)9-12(16(24)25)17(20)4-6-21(7-5-17)15(23)11-3-2-10(18)8-13(11)19/h2-3,8,12H,4-7,9H2,1H3,(H,24,25)
• InChIKey: FVWYRNNUIUNYKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8471887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85553086
• LogD (pH = 7.4): -2.4389682
• Log P: 0.80110896
• 摩尔折射率: 88.5441 cm^3
• 极化性: 33.60889 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: -0.04
• LOG S: -3.17
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2