2-methyl-1-{2-oxo-2-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 670716
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1[C@H](c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C21H24N4O3/c1-13(2)20-22-21(28-23-20)17-9-6-10-24(17)19(27)12-25-14(3)11-18(26)15-7-4-5-8-16(15)25/h4-5,7-8,11,13,17H,6,9-10,12H2,1-3H3/t17-/m0/s1
• InChIKey: DDULGYQHSPTYMD-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{2-oxo-2-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-{2-[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-2-methylquinolin-4-one
• 别名: 1-{2-[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 16.962414
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0757947
• LogD (pH = 7.4): 3.075796
• Log P: 3.075796
• 摩尔折射率: 108.4406 cm^3
• 极化性: 39.61235 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.75
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4