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

• ChemBase ID: 497323
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: C1(=O)[C@@]23N([C@H](c4oc(cc4)CO)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: OCc1ccc(o1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H26N2O3/c26-14-19-6-7-21(28-19)20-12-17-13-24(22(27)23(17)8-3-9-25(20)23)18-10-15-4-1-2-5-16(15)11-18/h1-2,4-7,17-18,20,26H,3,8-14H2/t17-,20-,23-/m0/s1
• InChIKey: VISJJOHMMWKCEL-NYDSKATKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.724013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6037183
• LogD (pH = 7.4): 1.1701446
• Log P: 2.0064275
• Molar Refractivity: 106.235 cm^3
• Polarizability: 41.15618 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.82
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 3