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

• ChemBase ID: 613572
• Molecular Formular: C17H22N2O5S
• Molecular Mass: 366.43198
• Monoisotopic Mass: 366.12494281
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(C)cccc3)C1)CN(S(=O)(=O)CC)C2)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C17H22N2O5S/c1-3-25(23,24)19-9-13-8-18(10-17(13,11-19)16(21)22)15(20)14-7-5-4-6-12(14)2/h4-7,13H,3,8-11H2,1-2H3,(H,21,22)/t13-,17-/m0/s1
• InChIKey: HIYJUMUDFHUGJF-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8501956
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.381286
• LogD (pH = 7.4): -2.966158
• Log P: 0.27245706
• Molar Refractivity: 92.3852 cm^3
• Polarizability: 35.97144 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -2.56
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3