2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-fluoro-4-methylquinoline

• ChemBase ID: 526017
• Molecular Formular: C21H26FN3
• Molecular Mass: 339.4496432
• Monoisotopic Mass: 339.21107607
• SMILES: N1(c2nc3c(c(c2)C)cc(cc3)F)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc2c(c1)c(C)cc(n2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H26FN3/c1-14-8-21(23-20-7-5-17(22)9-19(14)20)25-12-16-4-6-18(13-25)24(11-16)10-15-2-3-15/h5,7-9,15-16,18H,2-4,6,10-13H2,1H3/t16-,18-/m1/s1
• InChIKey: OKKHPQRFDSUDDZ-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-fluoro-4-methylquinoline
• IUPAC Traditional name: 2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-fluoro-4-methylquinoline
• Synonyms: 2-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-6-fluoro-4-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2137618
• LogD (pH = 7.4): 2.402551
• Log P: 4.6873083
• Molar Refractivity: 99.7925 cm^3
• Polarizability: 39.09633 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: 3.26
• LOG S: -3.45
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3