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

• ChemBase ID: 454176
• Molecular Formular: C26H28N2O3
• Molecular Mass: 416.51212
• Monoisotopic Mass: 416.20999277
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(c3oc(cc3)C)cccc1)Cc1oc(cc1)C)CCC2
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C26H28N2O3/c1-17-8-10-20(30-17)16-27-15-19-14-23(28-13-5-12-26(19,28)25(27)29)21-6-3-4-7-22(21)24-11-9-18(2)31-24/h3-4,6-11,19,23H,5,12-16H2,1-2H3/t19-,23-,26-/m0/s1
• InChIKey: URXAZAKSHSXDMZ-CZZAQMAHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6074937
• LogD (pH = 7.4): 2.3353364
• Log P: 3.5720541
• Molar Refractivity: 119.6333 cm^3
• Polarizability: 47.09527 Å^3
• Polar Surface Area: 49.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.81
• LOG S: -4.43
• Polar Surface Area: 49.83 Å^2
• Rotatable Bonds: 4