(3ar,6ar)-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 717297
• Molecular Formular: C16H20N6OS
• Molecular Mass: 344.4346
• Monoisotopic Mass: 344.14193029
• SMILES: [C@@]12(C(=O)NCCc3nc(sc3)c3nccnc3)[C@@H](CNC1)CNC2
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NCCc1csc(n1)c1nccnc1
• InChI: InChI=1S/C16H20N6OS/c23-15(16-9-18-5-11(16)6-19-10-16)21-2-1-12-8-24-14(22-12)13-7-17-3-4-20-13/h3-4,7-8,11,18-19H,1-2,5-6,9-10H2,(H,21,23)/t11-,16-
• InChIKey: CUWOOWRLSJCZLS-SXUIPJSXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3ar,6ar)-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3ar,6ar)-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: cis-N-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9999895
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -7.28971
• LogD (pH = 7.4): -5.4520745
• Log P: -1.2252996
• Molar Refractivity: 100.2012 cm^3
• Polarizability: 36.001472 Å^3
• Polar Surface Area: 91.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.21
• LOG S: -3.2
• Polar Surface Area: 91.83 Å^2
• Rotatable Bonds: 5