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

• ChemBase ID: 860648
• Molecular Formular: C14H21N3O3S2
• Molecular Mass: 343.46484
• Monoisotopic Mass: 343.10243355
• SMILES: [C@@]12(CN(S(=O)(=O)C)C[C@H]1CNC2)C(=O)NCCc1sccc1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)S(=O)(=O)C)NCCc1cccs1
• InChI: InChI=1S/C14H21N3O3S2/c1-22(19,20)17-8-11-7-15-9-14(11,10-17)13(18)16-5-4-12-3-2-6-21-12/h2-3,6,11,15H,4-5,7-10H2,1H3,(H,16,18)/t11-,14-/m1/s1
• InChIKey: LGVLCYRHFGPREW-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.168854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.1046634
• LogD (pH = 7.4): -3.6978037
• Log P: -0.87132907
• Molar Refractivity: 85.322 cm^3
• Polarizability: 34.06586 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.17
• LOG S: -3.56
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4