(3aR,6aR)-2-benzyl-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 623838
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccccc1)CNC2)C(=O)NCCCc1c(onc1C)C
• Canonical SMILES: Cc1onc(c1CCCNC(=O)[C@]12CNC[C@@H]2CN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C22H30N4O2/c1-16-20(17(2)28-25-16)9-6-10-24-21(27)22-14-23-11-19(22)13-26(15-22)12-18-7-4-3-5-8-18/h3-5,7-8,19,23H,6,9-15H2,1-2H3,(H,24,27)/t19-,22-/m1/s1
• InChIKey: MKFOFWLMTVJGQF-DENIHFKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-benzyl-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-benzyl-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-benzyl-N-[3-(3,5-dimethylisoxazol-4-yl)propyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.395651
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.3437877
• LogD (pH = 7.4): -2.3067198
• Log P: 1.3583751
• Molar Refractivity: 110.8463 cm^3
• Polarizability: 42.486916 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.93
• LOG S: -3.64
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 7