(1R,5R)-6-[(2-fluoro-4-methoxyphenyl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 567184
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3c(cc(cc3)OC)F)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H24FN3O2/c1-27-18-8-6-16(19(22)10-18)13-24-11-15-5-7-17(24)14-25(12-15)21(26)20-4-2-3-9-23-20/h2-4,6,8-10,15,17H,5,7,11-14H2,1H3/t15-,17-/m1/s1
• InChIKey: MHLFRJLIEQBKTL-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(2-fluoro-4-methoxyphenyl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[(2-fluoro-4-methoxyphenyl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(2-fluoro-4-methoxybenzyl)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0341543
• LogD (pH = 7.4): 2.4137623
• Log P: 2.5661256
• Molar Refractivity: 101.5646 cm^3
• Polarizability: 38.843834 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.76
• LOG S: -3.4
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4