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

• ChemBase ID: 347511
• Molecular Formular: C27H30N2O3
• Molecular Mass: 430.5387
• Monoisotopic Mass: 430.22564283
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1C1=Cc3c(OC1)ccc(c3)OC)CCc1ccccc1)CCC2
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C27H30N2O3/c1-31-23-8-9-25-20(15-23)14-21(18-32-25)24-16-22-17-28(13-10-19-6-3-2-4-7-19)26(30)27(22)11-5-12-29(24)27/h2-4,6-9,14-15,22,24H,5,10-13,16-18H2,1H3/t22-,24-,27-/m0/s1
• InChIKey: MYKDAKUACWNMOS-DPPGTGKWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.81197876
• LogD (pH = 7.4): 2.5859706
• Log P: 3.4696143
• Molar Refractivity: 125.2113 cm^3
• Polarizability: 48.554142 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.02
• LOG S: -3.92
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4