(3aS,6aS)-2-acetyl-5-[(3-methylphenyl)methanesulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 707949
• Molecular Formular: C17H22N2O5S
• Molecular Mass: 366.43198
• Monoisotopic Mass: 366.12494281
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)Cc3cc(ccc3)C)C1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: Cc1cccc(c1)CS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H22N2O5S/c1-12-4-3-5-14(6-12)9-25(23,24)19-8-15-7-18(13(2)20)10-17(15,11-19)16(21)22/h3-6,15H,7-11H2,1-2H3,(H,21,22)/t15-,17-/m0/s1
• InChIKey: QROSPTFAPSTPIO-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-acetyl-5-[(3-methylphenyl)methanesulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-acetyl-5-[(3-methylphenyl)methanesulfonyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-acetyl-5-[(3-methylbenzyl)sulfonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7966127
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9195241
• LogD (pH = 7.4): -3.4779892
• Log P: -0.2140522
• Molar Refractivity: 91.5787 cm^3
• Polarizability: 36.174614 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -3.02
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3