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

• ChemBase ID: 444742
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C16H25N3O4S/c1-5-18-7-6-12(8-15(18)20)16(21)19-9-13(11(2)3)14(10-19)17-24(4,22)23/h6-8,11,13-14,17H,5,9-10H2,1-4H3/t13-,14+/m0/s1
• InChIKey: UPKANEVEXJPPPV-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[(1-ethyl-2-oxo-1,2-dihydro-4-pyridinyl)carbonyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.399726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.65118176
• LogD (pH = 7.4): -0.6515607
• Log P: -0.6511759
• Molar Refractivity: 92.4326 cm^3
• Polarizability: 36.052 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.29
• LOG S: -2.85
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 4