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

• ChemBase ID: 859063
• Molecular Formular: C25H28N2O2
• Molecular Mass: 388.50202
• Monoisotopic Mass: 388.21507815
• SMILES: [C@]123C(=O)N(C[C@@H]2C[C@H](N1CCC3)/C=C/c1ccccc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)/C=C/c1ccccc1
• InChI: InChI=1S/C25H28N2O2/c1-29-23-11-6-5-10-20(23)17-26-18-21-16-22(13-12-19-8-3-2-4-9-19)27-15-7-14-25(21,27)24(26)28/h2-6,8-13,21-22H,7,14-18H2,1H3/b13-12+/t21-,22+,25-/m0/s1
• InChIKey: YCVDOIMAFHTHLM-TUCMPPGWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.07263
• LogD (pH = 7.4): 2.8384588
• Log P: 3.8574572
• Molar Refractivity: 116.1977 cm^3
• Polarizability: 44.93767 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: 4.12
• LOG S: -4.17
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4