(3aS,6aS)-5-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-N,N-dimethyl-octahydropyrrolo[3,4-b]pyrrole-1-carboxamide

• ChemBase ID: 655245
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: N1(C(=O)N(C)C)[C@@H]2CN(C(=O)CCn3nnc4c3cccc4)C[C@@H]2CC1
• Canonical SMILES: CN(C(=O)N1CC[C@@H]2[C@H]1CN(C2)C(=O)CCn1nnc2c1cccc2)C
• InChI: InChI=1S/C18H24N6O2/c1-21(2)18(26)23-9-7-13-11-22(12-16(13)23)17(25)8-10-24-15-6-4-3-5-14(15)19-20-24/h3-6,13,16H,7-12H2,1-2H3/t13-,16+/m0/s1
• InChIKey: GRCPEUISAMMCOJ-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-N,N-dimethyl-octahydropyrrolo[3,4-b]pyrrole-1-carboxamide
• IUPAC Traditional name: (3aS,6aS)-5-[3-(1,2,3-benzotriazol-1-yl)propanoyl]-N,N-dimethyl-hexahydropyrrolo[3,4-b]pyrrole-1-carboxamide
• Synonyms: (3aS,6aS)-5-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-N,N-dimethylhexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.09369744
• LogD (pH = 7.4): 0.09370174
• Log P: 0.0937018
• Molar Refractivity: 107.6855 cm^3
• Polarizability: 37.972507 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.94
• LOG S: -2.6
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 3