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

• ChemBase ID: 574794
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: C(=O)(N1[C@H]2[C@@H](CC1)CNC2)c1c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1CC[C@@H]3[C@H]1CNC3)c(c(n2)C)C
• InChI: InChI=1S/C19H23N3O/c1-11-4-5-16-15(8-11)18(12(2)13(3)21-16)19(23)22-7-6-14-9-20-10-17(14)22/h4-5,8,14,17,20H,6-7,9-10H2,1-3H3/t14-,17+/m0/s1
• InChIKey: KJIPKFZDDHOTNS-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0691379
• LogD (pH = 7.4): -0.671748
• Log P: 2.1766949
• Molar Refractivity: 91.5008 cm^3
• Polarizability: 36.210365 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: 1.49
• LOG S: -2.73
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1