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

• ChemBase ID: 370926
• Molecular Formular: C26H27N3O2
• Molecular Mass: 413.51148
• Monoisotopic Mass: 413.21032712
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c3c(nccc3)ccc1)Cc1cc(OC)ccc1)CCC2
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc2c1cccn2
• InChI: InChI=1S/C26H27N3O2/c1-31-20-7-2-6-18(14-20)16-28-17-19-15-24(29-13-5-11-26(19,29)25(28)30)22-8-3-10-23-21(22)9-4-12-27-23/h2-4,6-10,12,14,19,24H,5,11,13,15-17H2,1H3/t19-,24-,26-/m0/s1
• InChIKey: NEHDXKSNBQPANS-YLORPAJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1237817
• LogD (pH = 7.4): 1.6262646
• Log P: 3.4051962
• Molar Refractivity: 119.8004 cm^3
• Polarizability: 48.04483 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: -3.54
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3