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

• ChemBase ID: 400158
• Molecular Formular: C17H22N2O6S
• Molecular Mass: 382.43138
• Monoisotopic Mass: 382.11985743
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1cc(OC)ccc1)CN(S(=O)(=O)CC)C2)C(=O)O
• Canonical SMILES: COc1cccc(c1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)CC)C(=O)O
• InChI: InChI=1S/C17H22N2O6S/c1-3-26(23,24)19-9-13-8-18(10-17(13,11-19)16(21)22)15(20)12-5-4-6-14(7-12)25-2/h4-7,13H,3,8-11H2,1-2H3,(H,21,22)/t13-,17-/m0/s1
• InChIKey: QGXOSJQZIVBRQK-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5217059
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3694477
• LogD (pH = 7.4): -3.767429
• Log P: -0.39863557
• Molar Refractivity: 93.8072 cm^3
• Polarizability: 36.769817 Å^3
• Polar Surface Area: 104.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.91
• LOG S: -2.77
• Polar Surface Area: 104.22 Å^2
• Rotatable Bonds: 4