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

• ChemBase ID: 580001
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: N1(C(=O)[C@@]23N([C@@H](C[C@H]2C1)c1ccncc1)CCC3)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccncc1
• InChI: InChI=1S/C21H23N3O2/c1-26-19-6-3-2-5-17(19)23-14-16-13-18(15-7-10-22-11-8-15)24-12-4-9-21(16,24)20(23)25/h2-3,5-8,10-11,16,18H,4,9,12-14H2,1H3/t16-,18-,21-/m0/s1
• InChIKey: GLMDKRJUBNGVGO-MDKPJZGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4343424
• LogD (pH = 7.4): 1.3216933
• Log P: 1.9633543
• Molar Refractivity: 98.8872 cm^3
• Polarizability: 38.64815 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.72
• LOG S: -2.73
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2