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

• ChemBase编号: 588042
• 分子式: C17H19ClFN3O4
• 平均质量: 383.8018632
• 单一同位素质量: 383.104812
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)Nc1cc(c(cc1)F)Cl)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)Nc1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C17H19ClFN3O4/c1-21-14(23)9-11(15(24)25)17(21)4-6-22(7-5-17)16(26)20-10-2-3-13(19)12(18)8-10/h2-3,8,11H,4-7,9H2,1H3,(H,20,26)(H,24,25)
• InChIKey: RZZQQDQRGHDJGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[(3-chloro-4-fluorophenyl)amino]carbonyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9337192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.71858174
• LogD (pH = 7.4): -2.3412132
• Log P: 0.8546335
• 摩尔折射率: 93.0054 cm^3
• 极化性: 34.983326 Å^3
• 极化表面积: 89.95 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: 1.76
• LOG S: -3.5
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2