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

• ChemBase ID: 732013
• Molecular Formular: C20H25N3
• Molecular Mass: 307.4326
• Monoisotopic Mass: 307.20484782
• SMILES: N1(c2nc3c(cc2)cccc3)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: c1ccc2c(c1)ccc(n2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H25N3/c1-2-4-19-17(3-1)8-10-20(21-19)23-13-16-7-9-18(14-23)22(12-16)11-15-5-6-15/h1-4,8,10,15-16,18H,5-7,9,11-14H2/t16-,18-/m1/s1
• InChIKey: RQODJSXJGRVSDX-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5533662
• LogD (pH = 7.4): 1.7534918
• Log P: 4.0311847
• Molar Refractivity: 94.5349 cm^3
• Polarizability: 37.75267 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.72
• LOG S: -2.76
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3