(3aR,5S,6S,7aS)-2-(7-chloro-4-hydroxyquinoline-3-carbonyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 420042
• Molecular Formular: C18H19ClN2O4
• Molecular Mass: 362.80746
• Monoisotopic Mass: 362.10333478
• SMILES: N1(C(=O)c2c(c3c(nc2)cc(cc3)Cl)O)C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)c1cnc2c(c1O)ccc(c2)Cl
• InChI: InChI=1S/C18H19ClN2O4/c19-11-1-2-12-14(5-11)20-6-13(17(12)24)18(25)21-7-9-3-15(22)16(23)4-10(9)8-21/h1-2,5-6,9-10,15-16,22-23H,3-4,7-8H2,(H,20,24)/t9-,10+,15-,16-/m0/s1
• InChIKey: UYKGFFKGWXVCRX-UIHHKEIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-(7-chloro-4-hydroxyquinoline-3-carbonyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-(7-chloro-4-hydroxyquinoline-3-carbonyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[(7-chloro-4-hydroxy-3-quinolinyl)carbonyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 92.5518 cm^3
• Polarizability: 36.80205 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.884214
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4787104
• LogD (pH = 7.4): 1.4651891
• Log P: 1.4789046

供应商提供(Chembridge)

• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 1
• H Acceptors: 5
• H Donor: 3
• Log P: 1.94
• LOG S: -3.5