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

• ChemBase ID: 665730
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C1(=O)[C@@]23N([C@H](c4n(ccn4)CC)C[C@H]2CN1c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1nccn1CC
• InChI: InChI=1S/C21H26N4O2/c1-3-23-11-9-22-19(23)18-12-15-14-24(16-6-4-7-17(13-16)27-2)20(26)21(15)8-5-10-25(18)21/h4,6-7,9,11,13,15,18H,3,5,8,10,12,14H2,1-2H3/t15-,18-,21-/m0/s1
• InChIKey: PLIFLZLMSFCPBI-XERREHJYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.334551
• LogD (pH = 7.4): 1.716535
• Log P: 1.8683965
• Molar Refractivity: 103.0463 cm^3
• Polarizability: 39.9656 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.59
• LOG S: -2.82
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 2