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

• ChemBase ID: 862204
• Molecular Formular: C18H22N2O5S
• Molecular Mass: 378.44268
• Monoisotopic Mass: 378.12494281
• SMILES: N1(C(=O)c2cc(=O)c3c(o2)cccc3)C[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)c1cc(=O)c2c(o1)cccc2)C
• InChI: InChI=1S/C18H22N2O5S/c1-11(2)13-9-20(10-14(13)19-26(3,23)24)18(22)17-8-15(21)12-6-4-5-7-16(12)25-17/h4-8,11,13-14,19H,9-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: IHKOLCSNTHEKEQ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.399056
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6135264
• LogD (pH = 7.4): 0.613146
• Log P: 0.61353135
• Molar Refractivity: 97.3362 cm^3
• Polarizability: 38.03838 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.6
• LOG S: -2.47
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 3