(5S,9aS,9bS)-5-(8-methoxy-2H-chromen-3-yl)-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 524556
• Molecular Formular: C27H30N2O4
• Molecular Mass: 446.5381
• Monoisotopic Mass: 446.22055745
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1C1=Cc3c(OC1)c(OC)ccc3)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)C1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C27H30N2O4/c1-31-23-9-4-3-7-19(23)15-28-16-21-14-22(29-12-6-11-27(21,29)26(28)30)20-13-18-8-5-10-24(32-2)25(18)33-17-20/h3-5,7-10,13,21-22H,6,11-12,14-17H2,1-2H3/t21-,22-,27-/m0/s1
• InChIKey: PRTPZLDUTFMCEK-BERHBOFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-5-(8-methoxy-2H-chromen-3-yl)-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-5-(8-methoxy-2H-chromen-3-yl)-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-(2-methoxybenzyl)-5-(8-methoxy-2H-chromen-3-yl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.47828364
• LogD (pH = 7.4): 2.249411
• Log P: 3.0232818
• Molar Refractivity: 126.9195 cm^3
• Polarizability: 49.22472 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.54
• LOG S: -3.6
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 3