N-[(3S,4R)-1-(3-oxo-3,4-dihydroquinoxaline-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 437997
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1nc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C17H22N4O4S/c1-10(2)11-8-21(9-14(11)20-26(3,24)25)17(23)15-16(22)19-13-7-5-4-6-12(13)18-15/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,19,22)/t11-,14+/m0/s1
• InChIKey: BEARHQGECSDTBQ-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3-oxo-3,4-dihydroquinoxaline-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(3-oxo-4H-quinoxaline-2-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(3-oxo-3,4-dihydroquinoxalin-2-yl)carbonyl]pyrrolidin-3-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.301807
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5049675
• LogD (pH = 7.4): 0.50448453
• Log P: 0.5049737
• 摩尔折射率: 99.4923 cm^3
• 极化性: 37.632957 Å^3
• 极化表面积: 107.94 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: 2
• Log P: 0.18
• LOG S: -3.42
• 极化表面积: 112.23 Å^2
• 可自由旋转的化学键: 3