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

• ChemBase ID: 675564
• Molecular Formular: C13H22N2O5S
• Molecular Mass: 318.38918
• Monoisotopic Mass: 318.12494281
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)C)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)S(=O)(=O)C)C1CCOCC1
• InChI: InChI=1S/C13H22N2O5S/c1-21(18,19)15-7-10-6-14(11-2-4-20-5-3-11)8-13(10,9-15)12(16)17/h10-11H,2-9H2,1H3,(H,16,17)/t10-,13-/m0/s1
• InChIKey: NJQOCBDAIDEWHW-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.017141
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.6018524
• LogD (pH = 7.4): -4.601051
• Log P: -4.6008496
• Molar Refractivity: 76.0054 cm^3
• Polarizability: 30.675657 Å^3
• Polar Surface Area: 87.15 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: 1.55
• LOG S: -4.92
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 2