4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-8-chloro-2-(furan-2-yl)quinoline

• ChemBase ID: 389441
• Molecular Formular: C20H18ClN3O2
• Molecular Mass: 367.82882
• Monoisotopic Mass: 367.10875451
• SMILES: N1(C(=O)c2c3c(nc(c2)c2occc2)c(Cl)ccc3)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2Cl)c1ccco1)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C20H18ClN3O2/c21-15-4-1-3-13-14(9-16(23-19(13)15)18-5-2-8-26-18)20(25)24-7-6-12-10-22-11-17(12)24/h1-5,8-9,12,17,22H,6-7,10-11H2/t12-,17+/m0/s1
• InChIKey: ACYDPSZKYZNUAH-YVEFUNNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-8-chloro-2-(furan-2-yl)quinoline
• IUPAC Traditional name: 4-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-8-chloro-2-(furan-2-yl)quinoline
• Synonyms: 8-chloro-2-(2-furyl)-4-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5181707
• LogD (pH = 7.4): -0.13244317
• Log P: 2.715849
• Molar Refractivity: 98.7868 cm^3
• Polarizability: 40.61469 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -3.15
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 2