(3aS,7aR)-2-(8-fluoro-4-oxo-1,4-dihydroquinoline-3-carbonyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase ID: 439676
• Molecular Formular: C19H20FN3O4
• Molecular Mass: 373.3782032
• Monoisotopic Mass: 373.14378436
• SMILES: c1(C(=O)N2C[C@@]3([C@H](C2)CCN(C3)C)C(=O)O)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1c[nH]c2c(c1=O)cccc2F)C(=O)O
• InChI: InChI=1S/C19H20FN3O4/c1-22-6-5-11-8-23(10-19(11,9-22)18(26)27)17(25)13-7-21-15-12(16(13)24)3-2-4-14(15)20/h2-4,7,11H,5-6,8-10H2,1H3,(H,21,24)(H,26,27)/t11-,19-/m0/s1
• InChIKey: QXZCPWMCBANJFP-WLRWDXFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,7aR)-2-(8-fluoro-4-oxo-1,4-dihydroquinoline-3-carbonyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC Traditional name: (3aS,7aR)-2-(8-fluoro-4-oxo-1H-quinoline-3-carbonyl)-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• Synonyms: (3aS*,7aR*)-2-[(8-fluoro-4-oxo-1,4-dihydroquinolin-3-yl)carbonyl]-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9154136
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.760529
• LogD (pH = 7.4): -2.2246811
• Log P: -1.7548838
• Molar Refractivity: 97.2944 cm^3
• Polarizability: 36.052914 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.95
• LOG S: -3.59
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 2