(3aS,6aS)-2-methyl-5-{4-[(methylcarbamoyl)amino]benzenesulfonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 554471
• Molecular Formular: C16H22N4O5S
• Molecular Mass: 382.43468
• Monoisotopic Mass: 382.13109082
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O)c1ccc(NC(=O)NC)cc1
• Canonical SMILES: CNC(=O)Nc1ccc(cc1)S(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C16H22N4O5S/c1-17-15(23)18-12-3-5-13(6-4-12)26(24,25)20-8-11-7-19(2)9-16(11,10-20)14(21)22/h3-6,11H,7-10H2,1-2H3,(H,21,22)(H2,17,18,23)/t11-,16-/m0/s1
• InChIKey: XUSQPJNHLAFICB-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-methyl-5-{4-[(methylcarbamoyl)amino]benzenesulfonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-methyl-5-{4-[(methylcarbamoyl)amino]benzenesulfonyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-methyl-5-[(4-{[(methylamino)carbonyl]amino}phenyl)sulfonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5577562
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.3193915
• LogD (pH = 7.4): -3.3394737
• Log P: -3.319693
• Molar Refractivity: 96.1153 cm^3
• Polarizability: 37.062916 Å^3
• Polar Surface Area: 119.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.19
• LOG S: -3.0
• Polar Surface Area: 119.05 Å^2
• Rotatable Bonds: 3