(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 588784
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: N1(C(=O)c2cnccc2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)c1cccnc1
• InChI: InChI=1S/C22H25N3O/c26-22(19-6-3-9-23-12-19)25-14-16-7-8-20(25)15-24(13-16)21-10-17-4-1-2-5-18(17)11-21/h1-6,9,12,16,20-21H,7-8,10-11,13-15H2/t16-,20+/m0/s1
• InChIKey: FWWFJFIAGPZNIY-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-(pyridin-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.550978
• LogD (pH = 7.4): 1.1000682
• Log P: 2.5835614
• Molar Refractivity: 102.9918 cm^3
• Polarizability: 39.462734 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.25
• LOG S: -3.65
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2