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

• ChemBase ID: 682811
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccccc1)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-27-21-11-6-5-10-18(21)15-24-16-19-14-20(17-8-3-2-4-9-17)25-13-7-12-23(19,25)22(24)26/h2-6,8-11,19-20H,7,12-16H2,1H3/t19-,20-,23-/m0/s1
• InChIKey: ITMDMTPKWBJTJV-JTAQYXEDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.090852164
• LogD (pH = 7.4): 1.7213039
• Log P: 3.2475414
• Molar Refractivity: 105.8791 cm^3
• Polarizability: 41.408207 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.58
• LOG S: -3.19
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3