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

• ChemBase ID: 789507
• Molecular Formular: C24H24N4O2
• Molecular Mass: 400.47296
• Monoisotopic Mass: 400.18992603
• SMILES: C1(=O)[C@@]23N([C@H](c4cc5c(non5)cc4)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1ccc2c(c1)non2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H24N4O2/c29-23-24-8-3-9-28(24)22(17-6-7-20-21(12-17)26-30-25-20)13-18(24)14-27(23)19-10-15-4-1-2-5-16(15)11-19/h1-2,4-7,12,18-19,22H,3,8-11,13-14H2/t18-,22-,24-/m0/s1
• InChIKey: ZDXMPZDDCIUNTL-OEOAZWSVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.31933862
• LogD (pH = 7.4): 2.0798244
• Log P: 3.1435523
• Molar Refractivity: 113.2275 cm^3
• Polarizability: 44.47807 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: 3.69
• LOG S: -3.47
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2