(3aR,6aR)-2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 629200
• Molecular Formular: C13H21N5O3
• Molecular Mass: 295.33754
• Monoisotopic Mass: 295.16443956
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCOc1nonc1C
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C13H21N5O3/c1-9-11(17-21-16-9)20-4-3-15-12(19)13-7-14-5-10(13)6-18(2)8-13/h10,14H,3-8H2,1-2H3,(H,15,19)/t10-,13-/m1/s1
• InChIKey: KENGTNIOKLEWHM-ZWNOBZJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7792845
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -7.190987
• LogD (pH = 7.4): -5.1607985
• Log P: -1.5605553
• Molar Refractivity: 76.9097 cm^3
• Polarizability: 29.197256 Å^3
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.54
• LOG S: -2.67
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 5