(3aR,6aS)-5-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase ID: 492894
• Molecular Formular: C24H23N3O2
• Molecular Mass: 385.45832
• Monoisotopic Mass: 385.17902699
• SMILES: [C@H]12[C@H](C(=O)NC1=O)CN(C2)Cc1c(nc2c(c1)ccc(c2)C)c1cc(ccc1)C
• Canonical SMILES: O=C1NC(=O)[C@@H]2[C@H]1CN(C2)Cc1cc2ccc(cc2nc1c1cccc(c1)C)C
• InChI: InChI=1S/C24H23N3O2/c1-14-4-3-5-17(8-14)22-18(10-16-7-6-15(2)9-21(16)25-22)11-27-12-19-20(13-27)24(29)26-23(19)28/h3-10,19-20H,11-13H2,1-2H3,(H,26,28,29)/t19-,20+
• InChIKey: DXKQGJZGNMYPCR-BGYRXZFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC Traditional name: (3aR,6aS)-5-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-1,3-dione
• Synonyms: (3aR*,6aS*)-5-{[7-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.995849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33037877
• LogD (pH = 7.4): 1.6579869
• Log P: 3.170931
• Molar Refractivity: 111.8258 cm^3
• Polarizability: 45.721256 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -4.93
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3