S-{4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]phenyl}-3-hydroxypropane-1-sulfonamido

• ChemBase ID: 746698
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)NCCCO)cc2)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: OCCCNS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C16H23N3O4S/c20-7-1-6-18-24(22,23)15-4-2-12(3-5-15)16(21)19-10-13-8-17-9-14(13)11-19/h2-5,13-14,17-18,20H,1,6-11H2/t13-,14+
• InChIKey: WJVGBGHIXGBIBW-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-{4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]phenyl}-3-hydroxypropane-1-sulfonamido
• IUPAC Traditional name: S-{4-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]phenyl}-3-hydroxypropane-1-sulfonamido
• Synonyms: 4-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-ylcarbonyl]-N-(3-hydroxypropyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.86927
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.577321
• LogD (pH = 7.4): -4.33712
• Log P: -2.2693076
• Molar Refractivity: 91.4569 cm^3
• Polarizability: 35.755486 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.21
• LOG S: -2.05
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5