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

• ChemBase ID: 333309
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: N1([C@H]2CN(Cc3nc4c(c(c3)O)cccc4)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: Oc1cc(CN2C[C@@H]3CC[C@H](C2)N(C3)CC2CC2)nc2c1cccc2
• InChI: InChI=1S/C21H27N3O/c25-21-9-17(22-20-4-2-1-3-19(20)21)13-23-10-16-7-8-18(14-23)24(12-16)11-15-5-6-15/h1-4,9,15-16,18H,5-8,10-14H2,(H,22,25)/t16-,18+/m0/s1
• InChIKey: VLWAZJJMVWBOME-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1149845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4347889
• LogD (pH = 7.4): 1.5495847
• Log P: 2.7351766
• Molar Refractivity: 99.7942 cm^3
• Polarizability: 40.561375 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.22
• LOG S: -3.4
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4