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

• ChemBase ID: 437997
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(3-oxo-3,4-dihydroquinoxaline-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-(3-oxo-4H-quinoxaline-2-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-4-isopropyl-1-[(3-oxo-3,4-dihydroquinoxalin-2-yl)carbonyl]pyrrolidin-3-yl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.301807
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5049675
• LogD (pH = 7.4): 0.50448453
• Log P: 0.5049737
• Molar Refractivity: 99.4923 cm^3
• Polarizability: 37.632957 Å^3
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.18
• LOG S: -3.42
• Polar Surface Area: 112.23 Å^2
• Rotatable Bonds: 3