(5S,9aS,9bS)-5-(1-ethyl-1H-1,3-benzodiazol-2-yl)-2-methyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 316200
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(nc2c(n1CC)cccc2)[C@H]1N2[C@@]3(C(=O)N(C[C@@H]3C1)C)CCC2
• Canonical SMILES: CCn1c2ccccc2nc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C
• InChI: InChI=1S/C19H24N4O/c1-3-22-15-8-5-4-7-14(15)20-17(22)16-11-13-12-21(2)18(24)19(13)9-6-10-23(16)19/h4-5,7-8,13,16H,3,6,9-12H2,1-2H3/t13-,16-,19-/m0/s1
• InChIKey: UGTJMWNLJYRWJG-AXHNFQJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-5-(1-ethyl-1H-1,3-benzodiazol-2-yl)-2-methyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-5-(1-ethyl-1,3-benzodiazol-2-yl)-2-methyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-5-(1-ethyl-1H-benzimidazol-2-yl)-2-methylhexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.32557738
• LogD (pH = 7.4): 1.3563013
• Log P: 1.7728375
• Molar Refractivity: 92.7612 cm^3
• Polarizability: 37.217285 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.93
• LOG S: -2.14
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 1