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

• ChemBase ID: 863264
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1ccc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(cc1)CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)CC)C(=O)O
• InChI: InChI=1S/C18H26N2O4S/c1-3-14-5-7-15(8-6-14)9-19-10-16-11-20(25(23,24)4-2)13-18(16,12-19)17(21)22/h5-8,16H,3-4,9-13H2,1-2H3,(H,21,22)/t16-,18-/m0/s1
• InChIKey: ABZLKDQSJMQHHQ-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0814095
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.370162
• LogD (pH = 7.4): -1.3827784
• Log P: -1.369617
• Molar Refractivity: 96.6571 cm^3
• Polarizability: 38.265263 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.71
• LOG S: -6.26
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5