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

• ChemBase编号: 706217
• 分子式: C18H20ClFN2O4
• 平均质量: 382.8138032
• 单一同位素质量: 382.10956303
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)Cc1c(cc(cc1)F)Cl)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C18H20ClFN2O4/c1-21-15(23)10-13(17(25)26)18(21)4-6-22(7-5-18)16(24)8-11-2-3-12(20)9-14(11)19/h2-3,9,13H,4-8,10H2,1H3,(H,25,26)
• InChIKey: DESIUYGKEKJOMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.99849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72966075
• LogD (pH = 7.4): -2.378663
• Log P: 0.7812744
• 摩尔折射率: 92.5955 cm^3
• 极化性: 35.62444 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.02
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3