(3aS,6aS)-2-(ethanesulfonyl)-5-[2-(phenylsulfanyl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 489874
• Molecular Formular: C17H24N2O4S2
• Molecular Mass: 384.51346
• Monoisotopic Mass: 384.11774926
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)CCSc1ccccc1)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)CCSc1ccccc1)C(=O)O
• InChI: InChI=1S/C17H24N2O4S2/c1-2-25(22,23)19-11-14-10-18(12-17(14,13-19)16(20)21)8-9-24-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3,(H,20,21)/t14-,17-/m0/s1
• InChIKey: DODPJTXKKDXVKA-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(ethanesulfonyl)-5-[2-(phenylsulfanyl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(ethanesulfonyl)-5-[2-(phenylsulfanyl)ethyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(ethylsulfonyl)-5-[2-(phenylthio)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.994325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8824122
• LogD (pH = 7.4): -1.896198
• Log P: -1.8820641
• Molar Refractivity: 99.4534 cm^3
• Polarizability: 39.558598 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.72
• LOG S: -6.4
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6