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

• ChemBase ID: 460565
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: N1(C(=O)[C@@]23N([C@H](c4c5c(nccc5)ccc4)C[C@H]2C1)CCC3)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc2c1cccn2
• InChI: InChI=1S/C25H25N3O2/c1-30-23-11-3-2-10-21(23)27-16-17-15-22(28-14-6-12-25(17,28)24(27)29)19-7-4-9-20-18(19)8-5-13-26-20/h2-5,7-11,13,17,22H,6,12,14-16H2,1H3/t17-,22-,25-/m0/s1
• InChIKey: QNBGDCUWASRNAI-WVBBGBOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-(2-methoxyphenyl)-5-(quinolin-5-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-2-(2-methoxyphenyl)-5-(quinolin-5-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-(2-methoxyphenyl)-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): 0.29138753
• LogD (pH = 7.4): 1.9882318
• Log P: 3.3386815
• Molar Refractivity: 114.9654 cm^3
• Polarizability: 46.1909 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: 4.11
• LOG S: -4.04
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2