1-{3-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]benzenesulfonyl}-4-methylpiperazine

• ChemBase ID: 491315
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1cc(C(=O)N2C[C@H]3[C@@H](C2)NCC3)ccc1
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)N1C[C@@H]2[C@H](C1)CCN2
• InChI: InChI=1S/C18H26N4O3S/c1-20-7-9-22(10-8-20)26(24,25)16-4-2-3-14(11-16)18(23)21-12-15-5-6-19-17(15)13-21/h2-4,11,15,17,19H,5-10,12-13H2,1H3/t15-,17+/m0/s1
• InChIKey: PZBDIUPJYOPOPO-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]benzenesulfonyl}-4-methylpiperazine
• IUPAC Traditional name: 1-{3-[(3aS,6aS)-hexahydro-1H-pyrrolo[3,4-b]pyrrole-5-carbonyl]benzenesulfonyl}-4-methylpiperazine
• Synonyms: (3aS*,6aS*)-5-{3-[(4-methylpiperazin-1-yl)sulfonyl]benzoyl}octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.0626216
• LogD (pH = 7.4): -3.131019
• Log P: -0.23867016
• Molar Refractivity: 100.907 cm^3
• Polarizability: 39.58135 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.18
• LOG S: -3.12
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 2