(1R,5R)-3-[6-(3-fluorophenyl)pyridine-3-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 538800
• Molecular Formular: C22H26FN3O2
• Molecular Mass: 383.4591432
• Monoisotopic Mass: 383.20090531
• SMILES: N1(C(=O)c2cnc(c3cc(F)ccc3)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(nc1)c1cccc(c1)F
• InChI: InChI=1S/C22H26FN3O2/c1-28-10-9-25-13-16-5-7-20(25)15-26(14-16)22(27)18-6-8-21(24-12-18)17-3-2-4-19(23)11-17/h2-4,6,8,11-12,16,20H,5,7,9-10,13-15H2,1H3/t16-,20-/m1/s1
• InChIKey: LZYRXBQJHWARPT-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-[6-(3-fluorophenyl)pyridine-3-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-[6-(3-fluorophenyl)pyridine-3-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-{[6-(3-fluorophenyl)pyridin-3-yl]carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.016461564
• LogD (pH = 7.4): 1.790111
• Log P: 2.5995736
• Molar Refractivity: 106.6685 cm^3
• Polarizability: 42.03817 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.54
• LOG S: -3.31
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5