(5S,9aS,9bS)-5-(6-methoxy-2H-chromen-3-yl)-2-(2-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 542363
• Molecular Formular: C26H28N2O4
• Molecular Mass: 432.51152
• Monoisotopic Mass: 432.20490739
• SMILES: N1(C(=O)[C@@]23N([C@H](C4=Cc5c(OC4)ccc(c5)OC)C[C@H]2C1)CCC3)c1c(OC)cccc1
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1OC
• InChI: InChI=1S/C26H28N2O4/c1-30-20-8-9-23-17(13-20)12-18(16-32-23)22-14-19-15-27(21-6-3-4-7-24(21)31-2)25(29)26(19)10-5-11-28(22)26/h3-4,6-9,12-13,19,22H,5,10-11,14-16H2,1-2H3/t19-,22-,26-/m0/s1
• InChIKey: PMLMISWJSGVNCD-NHZRIVAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-5-(6-methoxy-2H-chromen-3-yl)-2-(2-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-5-(6-methoxy-2H-chromen-3-yl)-2-(2-methoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-5-(6-methoxy-2H-chromen-3-yl)-2-(2-methoxyphenyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Polarizability: 47.37243 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7531146
• LogD (pH = 7.4): 2.464909
• Log P: 2.956767
• Molar Refractivity: 122.0845 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0
• Log P: 4.18
• LOG S: -3.96