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

• ChemBase ID: 725984
• Molecular Formular: C26H30N2O3
• Molecular Mass: 418.528
• Monoisotopic Mass: 418.22564283
• SMILES: [C@]123C(=O)N(C[C@@H]2C[C@H](N1CCC3)/C=C/c1c(OC)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)/C=C/c1ccccc1OC
• InChI: InChI=1S/C26H30N2O3/c1-30-23-12-8-19(9-13-23)17-27-18-21-16-22(28-15-5-14-26(21,28)25(27)29)11-10-20-6-3-4-7-24(20)31-2/h3-4,6-13,21-22H,5,14-18H2,1-2H3/b11-10+/t21-,22+,26-/m0/s1
• InChIKey: UPLFLFCPKPGIQZ-FACOEVAGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1204289
• LogD (pH = 7.4): 2.89336
• Log P: 3.699786
• Molar Refractivity: 122.6609 cm^3
• Polarizability: 47.44175 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.04
• LOG S: -3.79
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4