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

• ChemBase ID: 369097
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: N1(C(=O)[C@@]23N([C@H](c4ncc[nH]4)C[C@H]2C1)CCC3)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ncc[nH]1
• InChI: InChI=1S/C19H22N4O2/c1-25-16-6-3-2-5-14(16)22-12-13-11-15(17-20-8-9-21-17)23-10-4-7-19(13,23)18(22)24/h2-3,5-6,8-9,13,15H,4,7,10-12H2,1H3,(H,20,21)/t13-,15-,19-/m0/s1
• InChIKey: DUFRZGVVXSYBDQ-RFUYNDQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.537214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1023462
• LogD (pH = 7.4): 1.2124416
• Log P: 1.2879125
• Molar Refractivity: 93.401 cm^3
• Polarizability: 36.367867 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.15
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 2