(1S,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 481553
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2C[C@H]3CC[C@@H]2CN(C3)Cc2ccccn2)cc(c1)OC
• InChI: InChI=1S/C22H29N3O2/c1-26-21-9-18(10-22(11-21)27-2)14-25-13-17-6-7-20(25)16-24(12-17)15-19-5-3-4-8-23-19/h3-5,8-11,17,20H,6-7,12-16H2,1-2H3/t17-,20+/m0/s1
• InChIKey: IXMCIXPWDNEGEW-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(3,5-dimethoxybenzyl)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.092696466
• LogD (pH = 7.4): 1.8672508
• Log P: 2.6047783
• Molar Refractivity: 107.3321 cm^3
• Polarizability: 42.232204 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.79
• LOG S: -1.1
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 6