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

• ChemBase ID: 367970
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCCOCc1ccccc1)Cc1ncccc1
• Canonical SMILES: C(CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)OCc1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-2-7-20(8-3-1)19-27-14-6-13-26-16-21-10-11-23(26)18-25(15-21)17-22-9-4-5-12-24-22/h1-5,7-9,12,21,23H,6,10-11,13-19H2/t21-,23+/m0/s1
• InChIKey: KSSOLRNNLIMTOC-JTHBVZDNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.45160156
• LogD (pH = 7.4): 1.5831418
• Log P: 2.9331052
• Molar Refractivity: 110.3146 cm^3
• Polarizability: 43.440575 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.86
• LOG S: -2.0
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 8