(1R,5R)-6-[3-(4-fluorophenoxy)propyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 364180
• Molecular Formular: C22H26FN3O2
• Molecular Mass: 383.4591432
• Monoisotopic Mass: 383.20090531
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)CCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C22H26FN3O2/c23-18-6-9-20(10-7-18)28-13-3-12-25-14-17-5-8-19(25)16-26(15-17)22(27)21-4-1-2-11-24-21/h1-2,4,6-7,9-11,17,19H,3,5,8,12-16H2/t17-,19-/m1/s1
• InChIKey: COWGVZNKTSGXQE-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[3-(4-fluorophenoxy)propyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[3-(4-fluorophenoxy)propyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-[3-(4-fluorophenoxy)propyl]-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.0496233
• LogD (pH = 7.4): 1.8236753
• Log P: 2.7033331
• Molar Refractivity: 105.9064 cm^3
• Polarizability: 40.685936 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -4.25
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6