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

• ChemBase ID: 491410
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c3c(non3)ccc1)CCc1ccccc1)CCC2
• Canonical SMILES: O=C1N(CCc2ccccc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccc2c1non2
• InChI: InChI=1S/C23H24N4O2/c28-22-23-11-5-12-27(23)20(18-8-4-9-19-21(18)25-29-24-19)14-17(23)15-26(22)13-10-16-6-2-1-3-7-16/h1-4,6-9,17,20H,5,10-15H2/t17-,20-,23-/m0/s1
• InChIKey: OZXGTIOGIIADEU-NYDSKATKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.012487303
• LogD (pH = 7.4): 1.7152445
• Log P: 3.0438967
• Molar Refractivity: 110.2477 cm^3
• Polarizability: 43.370457 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.67
• LOG S: -2.83
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4