(3aR,6aS)-N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase ID: 728654
• Molecular Formular: C16H19FN4O2
• Molecular Mass: 318.3460632
• Monoisotopic Mass: 318.14920409
• SMILES: N1(C(=O)Nc2c3NC(=O)CCc3cc(c2)F)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C1CCc2c(N1)c(cc(c2)F)NC(=O)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C16H19FN4O2/c17-12-3-9-1-2-14(22)20-15(9)13(4-12)19-16(23)21-7-10-5-18-6-11(10)8-21/h3-4,10-11,18H,1-2,5-8H2,(H,19,23)(H,20,22)/t10-,11+
• InChIKey: SMYQPOPOMYCLOE-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• IUPAC Traditional name: (3aR,6aS)-N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
• Synonyms: (3aR*,6aS*)-N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.940604
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.0397701
• LogD (pH = 7.4): -2.9274013
• Log P: -0.24158673
• Molar Refractivity: 86.0502 cm^3
• Polarizability: 31.344309 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.67
• LOG S: -2.09
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 1