(3aR,6aR)-2-benzyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 836175
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccccc1)CNC2)C(=O)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNC(=O)[C@]12CNC[C@@H]2CN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-2-25-9-8-22-18(25)11-23-19(26)20-14-21-10-17(20)13-24(15-20)12-16-6-4-3-5-7-16/h3-9,17,21H,2,10-15H2,1H3,(H,23,26)/t17-,20-/m1/s1
• InChIKey: QHWZCAOZXSUXSE-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.544495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.6702952
• LogD (pH = 7.4): -3.215547
• Log P: 0.4648488
• Molar Refractivity: 102.2342 cm^3
• Polarizability: 39.713474 Å^3
• Polar Surface Area: 62.19 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: 2.58
• LOG S: -3.98
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6