2-(4-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenyl)ethan-1-amine

• ChemBase ID: 419546
• Molecular Formular: C23H31N3
• Molecular Mass: 349.51234
• Monoisotopic Mass: 349.25179801
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)CCN)Cc1ccccc1
• Canonical SMILES: NCCc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H31N3/c24-13-12-19-6-8-21(9-7-19)14-25-15-22-10-11-23(18-25)26(17-22)16-20-4-2-1-3-5-20/h1-9,22-23H,10-18,24H2/t22-,23+/m0/s1
• InChIKey: QWPNZZOKVQRTRQ-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenyl)ethanamine
• Synonyms: 2-(4-{[(1S*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}phenyl)ethanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.81
• LOG S: -3.14
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 110.3132 cm^3
• Polarizability: 43.316395 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7693388
• LogD (pH = 7.4): 0.06180714
• Log P: 3.470751