(1R,5R)-6-[2-(benzyloxy)ethyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 554931
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOCc1ccccc1
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)CCOCc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-22(20-7-4-10-23-13-20)25-15-19-8-9-21(16-25)24(14-19)11-12-27-17-18-5-2-1-3-6-18/h1-7,10,13,19,21H,8-9,11-12,14-17H2/t19-,21-/m1/s1
• InChIKey: SVSCCLOODIKIHO-TZIWHRDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[2-(benzyloxy)ethyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[2-(benzyloxy)ethyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-[2-(benzyloxy)ethyl]-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.35815963
• LogD (pH = 7.4): 1.412553
• Log P: 2.1482692
• Molar Refractivity: 106.3005 cm^3
• Polarizability: 41.031036 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -3.14
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6