(3aS,6aS)-2-(ethanesulfonyl)-5-{[4-(methylsulfanyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 446632
• Molecular Formular: C17H24N2O4S2
• Molecular Mass: 384.51346
• Monoisotopic Mass: 384.11774926
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1ccc(SC)cc1)C(=O)O
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)CC)C(=O)O
• InChI: InChI=1S/C17H24N2O4S2/c1-3-25(22,23)19-10-14-9-18(11-17(14,12-19)16(20)21)8-13-4-6-15(24-2)7-5-13/h4-7,14H,3,8-12H2,1-2H3,(H,20,21)/t14-,17-/m0/s1
• InChIKey: XXKZPGCSWSAXHW-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(ethanesulfonyl)-5-{[4-(methylsulfanyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(ethanesulfonyl)-5-{[4-(methylsulfanyl)phenyl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(ethylsulfonyl)-5-[4-(methylthio)benzyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9877565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6980598
• LogD (pH = 7.4): -1.7320737
• Log P: -1.6983247
• Molar Refractivity: 99.7738 cm^3
• Polarizability: 39.55324 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.21
• LOG S: -5.96
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5