(1S,5R)-3-methyl-6-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 472643
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C21H27N3O/c1-23-12-18-5-8-20(15-23)24(14-18)13-17-6-9-21(10-7-17)25-16-19-4-2-3-11-22-19/h2-4,6-7,9-11,18,20H,5,8,12-16H2,1H3/t18-,20+/m0/s1
• InChIKey: YCXJWIVBIMSCSZ-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-methyl-6-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-methyl-6-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-methyl-6-[4-(pyridin-2-ylmethoxy)benzyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.19097
• LogD (pH = 7.4): 0.54803854
• Log P: 2.7624497
• Molar Refractivity: 100.8689 cm^3
• Polarizability: 39.731365 Å^3
• Polar Surface Area: 28.6 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: 2.17
• LOG S: -1.21
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5