2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-8-methoxyquinoline

• ChemBase ID: 594608
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: n1c(N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)ccc2c1c(OC)ccc2
• Canonical SMILES: COc1cccc2c1nc(cc2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H27N3O/c1-25-19-4-2-3-17-8-10-20(22-21(17)19)24-13-16-7-9-18(14-24)23(12-16)11-15-5-6-15/h2-4,8,10,15-16,18H,5-7,9,11-14H2,1H3/t16-,18-/m1/s1
• InChIKey: SVVCUDZMOJRYPG-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-8-methoxyquinoline
• IUPAC Traditional name: 2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-8-methoxyquinoline
• Synonyms: 2-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-8-methoxyquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.44776922
• LogD (pH = 7.4): 1.583613
• Log P: 3.8735137
• Molar Refractivity: 100.9981 cm^3
• Polarizability: 40.237194 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -2.77
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4