4-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 445771
• 分子式: C19H17FN4O3
• 平均质量: 368.3616832
• 单一同位素质量: 368.12846864
• SMILES: c1(C(=O)N2[C@H](c3nc(no3)C3CC3)CCC2)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCC[C@H]1c1onc(n1)C1CC1
• InChI: InChI=1S/C19H17FN4O3/c20-11-5-6-14-12(8-11)13(9-16(25)21-14)19(26)24-7-1-2-15(24)18-22-17(23-27-18)10-3-4-10/h5-6,8-10,15H,1-4,7H2,(H,21,25)/t15-/m0/s1
• InChIKey: YVKDXMWYKZSSGQ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6-fluoro-1H-quinolin-2-one
• 别名: 4-{[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}-6-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.560928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.617957
• LogD (pH = 7.4): 2.6179574
• Log P: 2.6179576
• 摩尔折射率: 96.976 cm^3
• 极化性: 35.04051 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.29
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3