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

• ChemBase ID: 773262
• Molecular Formular: C22H26N4
• Molecular Mass: 346.46864
• Monoisotopic Mass: 346.21574685
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: c1ccc(nc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H26N4/c1-2-9-23-20(3-1)15-25-12-18-4-6-21(16-25)26(14-18)13-17-5-7-22-19(11-17)8-10-24-22/h1-3,5,7-11,18,21,24H,4,6,12-16H2/t18-,21+/m0/s1
• InChIKey: UPDWBBCGECELTJ-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.40847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22273411
• LogD (pH = 7.4): 2.2199738
• Log P: 3.018883
• Molar Refractivity: 105.4922 cm^3
• Polarizability: 42.48738 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -1.13
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4