4-methyl-6-{[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}quinolin-2-ol

• ChemBase ID: 483628
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1cc2c(nc(cc2C)O)cc1
• Canonical SMILES: Oc1cc(C)c2c(n1)ccc(c2)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C18H23N3O3S/c1-12-7-18(22)19-17-6-5-15(8-16(12)17)25(23,24)21-10-13-3-4-14(11-21)20(2)9-13/h5-8,13-14H,3-4,9-11H2,1-2H3,(H,19,22)/t13-,14-/m1/s1
• InChIKey: VWUYBXPTIWFIOH-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-{[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}quinolin-2-ol
• IUPAC Traditional name: 4-methyl-6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]quinolin-2-ol
• Synonyms: 4-methyl-6-{[(1R*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]sulfonyl}-2-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.203554
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.40368447
• LogD (pH = 7.4): 2.045446
• Log P: 2.4058027
• Molar Refractivity: 97.1377 cm^3
• Polarizability: 39.382896 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.75
• LOG S: -3.18
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 1