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

• ChemBase ID: 346060
• Molecular Formular: C26H26N2O2
• Molecular Mass: 398.49684
• Monoisotopic Mass: 398.19942808
• SMILES: C1(=O)[C@@]23N([C@H](c4oc5c(c4)cccc5)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cc2c(o1)cccc2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H26N2O2/c29-25-26-10-5-11-28(26)22(24-14-19-8-3-4-9-23(19)30-24)15-20(26)16-27(25)21-12-17-6-1-2-7-18(17)13-21/h1-4,6-9,14,20-22H,5,10-13,15-16H2/t20-,22-,26-/m0/s1
• InChIKey: PAAHAPYKBAGWBT-YBXDKENTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.77270114
• LogD (pH = 7.4): 2.4408576
• Log P: 3.872654
• Molar Refractivity: 115.8693 cm^3
• Polarizability: 46.242447 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.64
• LOG S: -5.07
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2