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

• ChemBase ID: 315481
• Molecular Formular: C25H26N2O2
• Molecular Mass: 386.48614
• Monoisotopic Mass: 386.19942808
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1oc3c(c1)cccc3)Cc1c(C)cccc1)CCC2
• Canonical SMILES: Cc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cc2c(o1)cccc2
• InChI: InChI=1S/C25H26N2O2/c1-17-7-2-3-9-19(17)15-26-16-20-14-21(27-12-6-11-25(20,27)24(26)28)23-13-18-8-4-5-10-22(18)29-23/h2-5,7-10,13,20-21H,6,11-12,14-16H2,1H3/t20-,21-,25-/m0/s1
• InChIKey: VBSYGXLASLKXHP-WATLYSKOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9126504
• LogD (pH = 7.4): 2.5892015
• Log P: 3.9977586
• Molar Refractivity: 113.1757 cm^3
• Polarizability: 45.055584 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.67
• LOG S: -4.24
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3