4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-N-cyclobutylbenzene-1-sulfonamide

• ChemBase ID: 685934
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S(=O)(=O)(NC1CCC1)c1ccc(C(=O)N2[C@H]3[C@@H](CC2)CNC3)cc1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)c1ccc(cc1)S(=O)(=O)NC1CCC1
• InChI: InChI=1S/C17H23N3O3S/c21-17(20-9-8-13-10-18-11-16(13)20)12-4-6-15(7-5-12)24(22,23)19-14-2-1-3-14/h4-7,13-14,16,18-19H,1-3,8-11H2/t13-,16+/m0/s1
• InChIKey: WFKDXKONMGISPB-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-N-cyclobutylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-N-cyclobutylbenzenesulfonamide
• Synonyms: N-cyclobutyl-4-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.780039
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6308181
• LogD (pH = 7.4): -2.172541
• Log P: -0.19485119
• Molar Refractivity: 91.7724 cm^3
• Polarizability: 36.21751 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.15
• LOG S: -3.19
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3