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

• ChemBase ID: 457685
• Molecular Formular: C25H28N2O3
• Molecular Mass: 404.50142
• Monoisotopic Mass: 404.20999277
• SMILES: N1(C(=O)[C@@]23N([C@H](/C=C/c4c(OC)cccc4)C[C@H]2C1)CCC3)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1OC
• InChI: InChI=1S/C25H28N2O3/c1-29-22-10-5-3-8-18(22)12-13-20-16-19-17-26(21-9-4-6-11-23(21)30-2)24(28)25(19)14-7-15-27(20)25/h3-6,8-13,19-20H,7,14-17H2,1-2H3/b13-12+/t19-,20+,25-/m0/s1
• InChIKey: UWZYROWVKLWJQI-PAXLSAHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-(2-methoxyphenyl)-5-[(E)-2-(2-methoxyphenyl)ethenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-2-(2-methoxyphenyl)-5-[(E)-2-(2-methoxyphenyl)ethenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-(2-methoxyphenyl)-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): 1.4657
• LogD (pH = 7.4): 3.166886
• Log P: 3.6332712
• Molar Refractivity: 117.8259 cm^3
• Polarizability: 45.589954 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: 4.68
• LOG S: -4.58
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3