(3aR,6aR)-2-(2-hydroxyethyl)-5-[(5-phenylthiophen-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 330868
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: [C@]12([C@@H](CN(C1)Cc1sc(cc1)c1ccccc1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(s1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H24N2O3S/c23-9-8-21-10-16-11-22(14-20(16,13-21)19(24)25)12-17-6-7-18(26-17)15-4-2-1-3-5-15/h1-7,16,23H,8-14H2,(H,24,25)/t16-,20-/m1/s1
• InChIKey: ZEHMTIBGGZDGDR-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(2-hydroxyethyl)-5-[(5-phenylthiophen-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(2-hydroxyethyl)-5-[(5-phenylthiophen-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(2-hydroxyethyl)-5-[(5-phenyl-2-thienyl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1995902
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.887457
• LogD (pH = 7.4): -1.1777339
• Log P: -0.7288008
• Molar Refractivity: 102.3728 cm^3
• Polarizability: 41.067932 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.0
• LOG S: -6.55
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6