(1R,3S)-7-(7-fluoro-2-methylquinoline-4-carbonyl)-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 317376
• Molecular Formular: C19H21FN2O3
• Molecular Mass: 344.3800432
• Monoisotopic Mass: 344.15362076
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCC2([C@@H](C[C@@H]2O)O)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O)C
• InChI: InChI=1S/C19H21FN2O3/c1-11-8-14(13-3-2-12(20)9-15(13)21-11)18(25)22-6-4-19(5-7-22)16(23)10-17(19)24/h2-3,8-9,16-17,23-24H,4-7,10H2,1H3/t16-,17+
• InChIKey: VPOXCAMQQWLFOI-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-(7-fluoro-2-methylquinoline-4-carbonyl)-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-(7-fluoro-2-methylquinoline-4-carbonyl)-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-[(7-fluoro-2-methylquinolin-4-yl)carbonyl]-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5856731
• LogD (pH = 7.4): 0.5868094
• Log P: 0.586824
• Molar Refractivity: 90.6109 cm^3
• Polarizability: 35.727207 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.45
• LOG S: -2.1
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 1