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

• ChemBase ID: 418953
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: C1(=O)[C@@]23N([C@H](c4c5c(non5)ccc4)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccc2c1non2)C1CCCC1
• InChI: InChI=1S/C20H24N4O2/c25-19-20-9-4-10-24(20)17(15-7-3-8-16-18(15)22-26-21-16)11-13(20)12-23(19)14-5-1-2-6-14/h3,7-8,13-14,17H,1-2,4-6,9-12H2/t13-,17-,20-/m0/s1
• InChIKey: ZIRJDCUIXQATMR-ROOHIHILSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6069368
• LogD (pH = 7.4): 1.111354
• Log P: 2.3854642
• Molar Refractivity: 97.2933 cm^3
• Polarizability: 38.569077 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.18
• LOG S: -2.39
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2