(1S,5R)-6-(2-methoxyethyl)-3-[(2E)-3-phenylprop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 857483
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C/C=C/c1ccccc1)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H28N2O/c1-22-13-12-21-15-18-9-10-19(21)16-20(14-18)11-5-8-17-6-3-2-4-7-17/h2-8,18-19H,9-16H2,1H3/b8-5+/t18-,19+/m0/s1
• InChIKey: SYTDHGNZKULGSW-GYOZQUQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-methoxyethyl)-3-[(2E)-3-phenylprop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2-methoxyethyl)-3-[(2E)-3-phenylprop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(2-methoxyethyl)-3-[(2E)-3-phenyl-2-propen-1-yl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7382992
• LogD (pH = 7.4): 0.77008706
• Log P: 2.8947885
• Molar Refractivity: 93.8343 cm^3
• Polarizability: 36.432884 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -2.55
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 6