(3aR,6aR)-2-(2-methoxyacetyl)-N-[2-(thiophen-2-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 556589
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: [C@@]12(CN(C(=O)COC)C[C@H]1CNC2)C(=O)NCCc1sccc1
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCc1cccs1
• InChI: InChI=1S/C16H23N3O3S/c1-22-9-14(20)19-8-12-7-17-10-16(12,11-19)15(21)18-5-4-13-3-2-6-23-13/h2-3,6,12,17H,4-5,7-11H2,1H3,(H,18,21)/t12-,16-/m1/s1
• InChIKey: MIFSDBKGLZPOSU-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(2-methoxyacetyl)-N-[2-(thiophen-2-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-(2-methoxyacetyl)-N-[2-(thiophen-2-yl)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-(methoxyacetyl)-N-[2-(2-thienyl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.463423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7738795
• LogD (pH = 7.4): -3.3687
• Log P: -0.5404894
• Molar Refractivity: 88.1744 cm^3
• Polarizability: 34.311516 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.18
• LOG S: -3.52
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6