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

• ChemBase ID: 517408
• Molecular Formular: C14H20N4O5S
• Molecular Mass: 356.3974
• Monoisotopic Mass: 356.11544076
• SMILES: [C@]12([C@@H](CN(C1)c1c(nccn1)OC)CN(S(=O)(=O)CC)C2)C(=O)O
• Canonical SMILES: COc1nccnc1N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)CC)C(=O)O
• InChI: InChI=1S/C14H20N4O5S/c1-3-24(21,22)18-7-10-6-17(8-14(10,9-18)13(19)20)11-12(23-2)16-5-4-15-11/h4-5,10H,3,6-9H2,1-2H3,(H,19,20)/t10-,14-/m0/s1
• InChIKey: YMFQVFJNQBXGQP-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.434879
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.9008055
• LogD (pH = 7.4): -4.2320366
• Log P: -0.9942032
• Molar Refractivity: 85.6772 cm^3
• Polarizability: 33.344963 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.03
• LOG S: -2.28
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 4