(1S,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 490847
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: c1ccc(nc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H27N3O2/c1-2-8-23-19(3-1)15-24-12-18-4-6-20(16-24)25(14-18)13-17-5-7-21-22(11-17)27-10-9-26-21/h1-3,5,7-8,11,18,20H,4,6,9-10,12-16H2/t18-,20+/m0/s1
• InChIKey: ACSYPUSTYDBYOV-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.30443946
• LogD (pH = 7.4): 1.6752791
• Log P: 2.4332535
• Molar Refractivity: 105.3631 cm^3
• Polarizability: 41.500168 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.74
• LOG S: -1.04
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4