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

• ChemBase ID: 457015
• Molecular Formular: C26H27N3O
• Molecular Mass: 397.51208
• Monoisotopic Mass: 397.2154125
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c3c(cncc3)ccc1)CCc1ccccc1)CCC2
• Canonical SMILES: O=C1N(CCc2ccccc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccc2c1ccnc2
• InChI: InChI=1S/C26H27N3O/c30-25-26-12-5-14-29(26)24(23-9-4-8-20-17-27-13-10-22(20)23)16-21(26)18-28(25)15-11-19-6-2-1-3-7-19/h1-4,6-10,13,17,21,24H,5,11-12,14-16,18H2/t21-,24-,26-/m0/s1
• InChIKey: XNIHETMDSNFVHV-CVJWPJSTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.14694253
• LogD (pH = 7.4): 1.6664726
• Log P: 3.4656782
• Molar Refractivity: 118.4642 cm^3
• Polarizability: 47.40104 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.73
• LOG S: -3.93
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4