N-{4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]phenyl}ethane-1-sulfonamide

• ChemBase ID: 342226
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: N1(C(=O)c2ccc(NS(=O)(=O)CC)cc2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C16H23N3O3S/c1-3-23(21,22)17-14-6-4-12(5-7-14)16(20)19-10-13-8-9-18(2)15(13)11-19/h4-7,13,15,17H,3,8-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: KMCCHOMMLPLYHO-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]phenyl}ethane-1-sulfonamide
• IUPAC Traditional name: N-{4-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]phenyl}ethanesulfonamide
• Synonyms: N-(4-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}phenyl)ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.264091
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7329686
• LogD (pH = 7.4): -0.98383754
• Log P: -0.165913
• Molar Refractivity: 89.7559 cm^3
• Polarizability: 35.13221 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.15
• LOG S: -3.1
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3