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

• ChemBase ID: 488127
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1n(ccc1)c1cnccc1)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccn1c1cccnc1
• InChI: InChI=1S/C26H28N4O2/c1-32-22-9-7-19(8-10-22)17-28-18-20-15-24(30-14-4-11-26(20,30)25(28)31)23-6-3-13-29(23)21-5-2-12-27-16-21/h2-3,5-10,12-13,16,20,24H,4,11,14-15,17-18H2,1H3/t20-,24-,26-/m0/s1
• InChIKey: JOMGEZHOFNDBGJ-RJWMVNQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-[(4-methoxyphenyl)methyl]-5-[1-(pyridin-3-yl)-1H-pyrrol-2-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-2-[(4-methoxyphenyl)methyl]-5-[1-(pyridin-3-yl)pyrrol-2-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-(4-methoxybenzyl)-5-[1-(3-pyridinyl)-1H-pyrrol-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): -0.118879914
• LogD (pH = 7.4): 1.8209478
• Log P: 2.9113889
• Molar Refractivity: 133.3521 cm^3
• Polarizability: 48.492188 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.32
• LOG S: -3.71
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4