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

• ChemBase ID: 365041
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: N1(C(=O)[C@@]23N([C@H](c4n(c5cc(ccc5)C)ccn4)C[C@H]2C1)CCC3)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1nccn1c1cccc(c1)C
• InChI: InChI=1S/C26H28N4O2/c1-18-7-5-8-20(15-18)28-14-12-27-24(28)22-16-19-17-29(21-9-3-4-10-23(21)32-2)25(31)26(19)11-6-13-30(22)26/h3-5,7-10,12,14-15,19,22H,6,11,13,16-17H2,1-2H3/t19-,22-,26-/m0/s1
• InChIKey: VDRSVUYIJIPUTP-NHZRIVAWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.243366
• LogD (pH = 7.4): 3.5577848
• Log P: 3.6829684
• Molar Refractivity: 133.4358 cm^3
• Polarizability: 48.406784 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: 4.46
• LOG S: -4.42
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3