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

• ChemBase ID: 777423
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(Cc2c(OC)cccc2OC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)OC
• InChI: InChI=1S/C22H29N3O2/c1-26-21-7-5-8-22(27-2)20(21)16-25-13-17-9-10-19(25)15-24(12-17)14-18-6-3-4-11-23-18/h3-8,11,17,19H,9-10,12-16H2,1-2H3/t17-,19+/m0/s1
• InChIKey: BAKWPEYJRCOFGM-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.33375278
• LogD (pH = 7.4): 1.683318
• Log P: 2.6047783
• Molar Refractivity: 107.3321 cm^3
• Polarizability: 42.232635 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