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

• ChemBase ID: 664636
• Molecular Formular: C24H27N3
• Molecular Mass: 357.49128
• Monoisotopic Mass: 357.22049788
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: c1ccc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H27N3/c1-2-6-23-12-19(7-9-22(23)5-1)16-27-17-21-8-10-24(27)18-26(15-21)14-20-4-3-11-25-13-20/h1-7,9,11-13,21,24H,8,10,14-18H2/t21-,24+/m0/s1
• InChIKey: TYSLSMGLOOYRJF-XUZZJYLKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7404228
• LogD (pH = 7.4): 2.810536
• Log P: 3.8281257
• Molar Refractivity: 111.3781 cm^3
• Polarizability: 44.842712 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.31
• LOG S: -2.33
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4