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

• ChemBase ID: 851065
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: [C@]123C(=O)N(C[C@@H]2C[C@H](N1CCC3)/C=C/c1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1/C=C/[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C24H27N3O2/c1-29-22-8-3-2-7-19(22)9-10-21-14-20-17-26(16-18-6-4-12-25-15-18)23(28)24(20)11-5-13-27(21)24/h2-4,6-10,12,15,20-21H,5,11,13-14,16-17H2,1H3/b10-9+/t20-,21+,24-/m0/s1
• InChIKey: SUKUVQVOJGBSOL-MOAFTDFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.12183984
• LogD (pH = 7.4): 1.9282184
• Log P: 2.6397848
• Molar Refractivity: 114.0408 cm^3
• Polarizability: 44.024353 Å^3
• Polar Surface Area: 45.67 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: 2.62
• LOG S: -3.1
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4