7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]quinolin-4-ol

• ChemBase ID: 375899
• Molecular Formular: C20H24ClN3O3
• Molecular Mass: 389.87586
• Monoisotopic Mass: 389.15061932
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)c(c2c(nc1)cc(cc2)Cl)O
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnc2c(c1O)ccc(c2)Cl
• InChI: InChI=1S/C20H24ClN3O3/c1-27-7-6-23-10-13-2-4-15(23)12-24(11-13)20(26)17-9-22-18-8-14(21)3-5-16(18)19(17)25/h3,5,8-9,13,15H,2,4,6-7,10-12H2,1H3,(H,22,25)/t13-,15-/m1/s1
• InChIKey: SCWIBFWTRYTHGD-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]quinolin-4-ol
• IUPAC Traditional name: 7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]quinolin-4-ol
• Synonyms: 7-chloro-3-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.958844
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25174543
• LogD (pH = 7.4): 2.004279
• Log P: 2.372627
• Molar Refractivity: 104.5518 cm^3
• Polarizability: 41.43333 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.3
• LOG S: -4.86
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4