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

• ChemBase ID: 521385
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(n3nccc3)ccc1)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C26H28N4O2/c1-32-24-10-3-2-7-20(24)17-28-18-21-16-23(29-13-5-11-26(21,29)25(28)31)19-8-4-9-22(15-19)30-14-6-12-27-30/h2-4,6-10,12,14-15,21,23H,5,11,13,16-18H2,1H3/t21-,23-,26-/m0/s1
• InChIKey: YKAMDUIZPAERAT-KJOQGJGQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.26968932
• LogD (pH = 7.4): 1.9575039
• Log P: 3.33336
• Molar Refractivity: 124.2408 cm^3
• Polarizability: 48.483345 Å^3
• Polar Surface Area: 50.6 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 3.64
• LOG S: -4.35
• Polar Surface Area: 50.6 Å^2