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

• ChemBase ID: 538571
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(n3nccc3)ccc1)Cc1oc(cc1)C)CCC2
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C24H26N4O2/c1-17-7-8-21(30-17)16-26-15-19-14-22(27-11-3-9-24(19,27)23(26)29)18-5-2-6-20(13-18)28-12-4-10-25-28/h2,4-8,10,12-13,19,22H,3,9,11,14-16H2,1H3/t19-,22-,24-/m0/s1
• InChIKey: YSKTWJQPQVWFJK-APTRMMRNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1511987
• LogD (pH = 7.4): 1.5941435
• Log P: 2.7508392
• Molar Refractivity: 115.3182 cm^3
• Polarizability: 44.58623 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.39
• LOG S: -4.13
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 4