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

• ChemBase ID: 604411
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: C1(=O)[C@@]23N([C@H](c4c5c(cncc5)ccc4)C[C@H]2CN1c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc2c1ccnc2
• InChI: InChI=1S/C25H25N3O2/c1-30-20-7-3-6-19(14-20)27-16-18-13-23(28-12-4-10-25(18,28)24(27)29)22-8-2-5-17-15-26-11-9-21(17)22/h2-3,5-9,11,14-15,18,23H,4,10,12-13,16H2,1H3/t18-,23-,25-/m0/s1
• InChIKey: ZRXTYFOSNPVJBI-WYRQLCSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-5-(isoquinolin-5-yl)-2-(3-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-5-(isoquinolin-5-yl)-2-(3-methoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-5-(5-isoquinolinyl)-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): -0.220538
• LogD (pH = 7.4): 1.4491276
• Log P: 2.9528313
• Molar Refractivity: 115.3374 cm^3
• Polarizability: 46.183872 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.9
• LOG S: -3.54
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2