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

• ChemBase ID: 821768
• Molecular Formular: C26H32N2O3
• Molecular Mass: 420.54388
• Monoisotopic Mass: 420.24129289
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(c(c(cc1)OC)C)C)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C26H32N2O3/c1-17-18(2)24(31-4)11-10-22(17)23-14-20-16-27(15-19-6-8-21(30-3)9-7-19)25(29)26(20)12-5-13-28(23)26/h6-11,20,23H,5,12-16H2,1-4H3/t20-,23-,26-/m0/s1
• InChIKey: PCMZUIQNJBFRAG-CHZKFRDHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9616366
• LogD (pH = 7.4): 2.5932992
• Log P: 4.116713
• Molar Refractivity: 122.4247 cm^3
• Polarizability: 47.447342 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: 4.4
• LOG S: -3.61
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3