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

• ChemBase ID: 646160
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)c1nc2c(nc1)cccc2)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)c1cnc2c(n1)cccc2)C(=O)O
• InChI: InChI=1S/C17H20N4O4S/c1-2-26(24,25)21-9-12-8-20(10-17(12,11-21)16(22)23)15-7-18-13-5-3-4-6-14(13)19-15/h3-7,12H,2,8-11H2,1H3,(H,22,23)/t12-,17-/m0/s1
• InChIKey: QLABFLUMTMFZQO-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7960124
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2674499
• LogD (pH = 7.4): -2.79766
• Log P: 0.20479445
• Molar Refractivity: 94.6067 cm^3
• Polarizability: 38.17053 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.33
• LOG S: -3.14
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 3