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

• ChemBase ID: 556690
• Molecular Formular: C26H30N2O2
• Molecular Mass: 402.5286
• Monoisotopic Mass: 402.23072821
• SMILES: [C@]123C(=O)N(C[C@@H]2C[C@H](N1CCC3)/C=C/c1c(OC)cccc1)Cc1c(C)cccc1
• Canonical SMILES: COc1ccccc1/C=C/[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C
• InChI: InChI=1S/C26H30N2O2/c1-19-8-3-4-10-21(19)17-27-18-22-16-23(28-15-7-14-26(22,28)25(27)29)13-12-20-9-5-6-11-24(20)30-2/h3-6,8-13,22-23H,7,14-18H2,1-2H3/b13-12+/t22-,23+,26-/m0/s1
• InChIKey: SSKWTPCHHBIALR-KRGVZGDRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7817451
• LogD (pH = 7.4): 3.5550427
• Log P: 4.3708787
• Molar Refractivity: 121.2389 cm^3
• Polarizability: 46.705505 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.57
• LOG S: -4.37
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4