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

• ChemBase ID: 761092
• Molecular Formular: C11H20N2O6S2
• Molecular Mass: 340.4163
• Monoisotopic Mass: 340.07627837
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)C(C)C)C1)CN(S(=O)(=O)C)C2)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)S(=O)(=O)C(C)C
• InChI: InChI=1S/C11H20N2O6S2/c1-8(2)21(18,19)13-5-9-4-12(20(3,16)17)6-11(9,7-13)10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)/t9-,11-/m0/s1
• InChIKey: HWZFGUNHZKTWCQ-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.573619
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.952133
• LogD (pH = 7.4): -5.3834004
• Log P: -2.0313356
• Molar Refractivity: 74.8171 cm^3
• Polarizability: 30.947403 Å^3
• Polar Surface Area: 112.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.14
• LOG S: -2.26
• Polar Surface Area: 112.06 Å^2
• Rotatable Bonds: 2