7-chloro-3-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinolin-4-ol

• ChemBase ID: 314913
• Molecular Formular: C18H20ClN3O2
• Molecular Mass: 345.8233
• Monoisotopic Mass: 345.12440458
• SMILES: N1(C(=O)c2c(c3c(nc2)cc(cc3)Cl)O)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnc2c(c1O)ccc(c2)Cl
• InChI: InChI=1S/C18H20ClN3O2/c1-21-8-11-2-4-13(10-21)22(9-11)18(24)15-7-20-16-6-12(19)3-5-14(16)17(15)23/h3,5-7,11,13H,2,4,8-10H2,1H3,(H,20,23)/t11-,13+/m0/s1
• InChIKey: RFYXRUHPVXKOFQ-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinolin-4-ol
• IUPAC Traditional name: 7-chloro-3-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinolin-4-ol
• Synonyms: 7-chloro-3-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.971544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2260534
• LogD (pH = 7.4): 1.9835867
• Log P: 2.391991
• Molar Refractivity: 93.5083 cm^3
• Polarizability: 37.051895 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.55
• LOG S: -4.75
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 1