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

• ChemBase ID: 410343
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: C1(=O)[C@@]23N([C@H](c4oc(cc4)C)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: Cc1ccc(o1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C19H26N2O2/c1-13-7-8-17(23-13)16-11-14-12-20(15-5-2-3-6-15)18(22)19(14)9-4-10-21(16)19/h7-8,14-16H,2-6,9-12H2,1H3/t14-,16-,19-/m0/s1
• InChIKey: HLZUWTWMOBBKKL-QOKNQOGYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5524416
• LogD (pH = 7.4): 1.2041423
• Log P: 2.2952495
• Molar Refractivity: 88.7571 cm^3
• Polarizability: 34.557495 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: 3.02
• LOG S: -3.13
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2