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

• ChemBase ID: 532828
• Molecular Formular: C25H26N2O3
• Molecular Mass: 402.48554
• Monoisotopic Mass: 402.1943427
• SMILES: C1(=O)[C@@]23N([C@H](c4c5OCOc5ccc4)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccc2c1OCO2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H26N2O3/c28-24-25-9-4-10-27(25)21(20-7-3-8-22-23(20)30-15-29-22)13-18(25)14-26(24)19-11-16-5-1-2-6-17(16)12-19/h1-3,5-8,18-19,21H,4,9-15H2/t18-,21-,25-/m0/s1
• InChIKey: DWCGDRRZFGJLTM-HMHJJOSWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 3.416763
• Molar Refractivity: 112.9176 cm^3
• Polarizability: 44.29696 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.897366
• LogD (pH = 7.4): 2.6666372

供应商提供(Chembridge)

• Log P: 3.64
• LOG S: -3.77
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0