(5S,9aS,9bS)-2-[(4-methoxyphenyl)methyl]-5-(quinolin-8-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 855542
• Molecular Formular: C26H27N3O2
• Molecular Mass: 413.51148
• Monoisotopic Mass: 413.21032712
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c3ncccc3ccc1)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc2c1nccc2
• InChI: InChI=1S/C26H27N3O2/c1-31-21-10-8-18(9-11-21)16-28-17-20-15-23(29-14-4-12-26(20,29)25(28)30)22-7-2-5-19-6-3-13-27-24(19)22/h2-3,5-11,13,20,23H,4,12,14-17H2,1H3/t20-,23-,26-/m0/s1
• InChIKey: PCWPNDXSIYOSDR-CHZKFRDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-[(4-methoxyphenyl)methyl]-5-(quinolin-8-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-2-[(4-methoxyphenyl)methyl]-5-(quinolin-8-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-(4-methoxybenzyl)-5-(8-quinolinyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.17288898
• LogD (pH = 7.4): 1.735228
• Log P: 3.4051962
• Molar Refractivity: 119.8004 cm^3
• Polarizability: 48.045162 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.47
• LOG S: -3.63
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3