4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-2,6-dimethylquinoline

• ChemBase ID: 677459
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)C)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H21N3O/c1-11-3-4-16-14(7-11)15(8-12(2)20-16)18(22)21-6-5-13-9-19-10-17(13)21/h3-4,7-8,13,17,19H,5-6,9-10H2,1-2H3/t13-,17+/m0/s1
• InChIKey: MZNRFVONTJFSCX-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-2,6-dimethylquinoline
• IUPAC Traditional name: 4-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2,6-dimethylquinoline
• Synonyms: 4-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]-2,6-dimethylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.575778
• LogD (pH = 7.4): -1.1850823
• Log P: 1.6632736
• Molar Refractivity: 86.4596 cm^3
• Polarizability: 34.44481 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.03
• LOG S: -2.23
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1