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

• ChemBase ID: 366729
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1oc3c(c1)cccc3)Cc1cnccc1)CCC2
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1cc2c(o1)cccc2
• InChI: InChI=1S/C23H23N3O2/c27-22-23-8-4-10-26(23)19(21-11-17-6-1-2-7-20(17)28-21)12-18(23)15-25(22)14-16-5-3-9-24-13-16/h1-3,5-7,9,11,13,18-19H,4,8,10,12,14-15H2/t18-,19-,23-/m0/s1
• InChIKey: BLQKENSDNLJWTH-YDHSSHFGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8086543
• LogD (pH = 7.4): 0.9769173
• Log P: 2.2666647
• Molar Refractivity: 105.9776 cm^3
• Polarizability: 42.36904 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.73
• LOG S: -2.91
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3