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

• ChemBase ID: 834205
• Molecular Formular: C25H26N2O3
• Molecular Mass: 402.48554
• Monoisotopic Mass: 402.1943427
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1oc3c(c1)cccc3)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cc2c(o1)cccc2
• InChI: InChI=1S/C25H26N2O3/c1-29-20-9-7-17(8-10-20)15-26-16-19-14-21(27-12-4-11-25(19,27)24(26)28)23-13-18-5-2-3-6-22(18)30-23/h2-3,5-10,13,19,21H,4,11-12,14-16H2,1H3/t19-,21-,25-/m0/s1
• InChIKey: GXXYZBXOAVFBMQ-OWHZGTRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24841978
• LogD (pH = 7.4): 1.9286708
• Log P: 3.326666
• Molar Refractivity: 114.5977 cm^3
• Polarizability: 45.786503 Å^3
• Polar Surface Area: 45.92 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: 4.14
• LOG S: -3.6
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3