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

• ChemBase ID: 510397
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)Cc3ccc(cc3)C)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)Cc1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C16H22N2O4S/c1-12-3-5-13(6-4-12)9-23(21,22)18-8-14-7-17(2)10-16(14,11-18)15(19)20/h3-6,14H,7-11H2,1-2H3,(H,19,20)/t14-,16-/m0/s1
• InChIKey: RMZFJQXTQGDYHG-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0553474
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1710315
• LogD (pH = 7.4): -2.1883347
• Log P: -2.1706743
• Molar Refractivity: 87.3075 cm^3
• Polarizability: 34.597404 Å^3
• Polar Surface Area: 77.92 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: 1.94
• LOG S: -5.39
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3