methyl (3aS,6aS)-2-[(4-methyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate

• ChemBase ID: 822463
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: [C@@]12([C@H](CN(C1)Cc1nc(c[nH]1)C)CNC2)C(=O)OC
• Canonical SMILES: COC(=O)[C@@]12CNC[C@H]2CN(C1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C13H20N4O2/c1-9-3-15-11(16-9)6-17-5-10-4-14-7-13(10,8-17)12(18)19-2/h3,10,14H,4-8H2,1-2H3,(H,15,16)/t10-,13-/m0/s1
• InChIKey: AXUKNTQTQDTRLT-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3aS,6aS)-2-[(4-methyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
• IUPAC Traditional name: methyl (3aS,6aS)-2-[(4-methyl-1H-imidazol-2-yl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
• Synonyms: methyl (3aS*,6aS*)-2-[(4-methyl-1H-imidazol-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.01067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.9855986
• LogD (pH = 7.4): -3.7457566
• Log P: -0.9795776
• Molar Refractivity: 70.618 cm^3
• Polarizability: 27.858732 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.92
• LOG S: -0.91
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4