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

• ChemBase ID: 704868
• Molecular Formular: C17H27N3O
• Molecular Mass: 289.41578
• Monoisotopic Mass: 289.2154125
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C17H27N3O/c1-21-10-4-9-19-11-15-6-7-17(14-19)20(12-15)13-16-5-2-3-8-18-16/h2-3,5,8,15,17H,4,6-7,9-14H2,1H3/t15-,17+/m0/s1
• InChIKey: NFDACBWBZXPRTC-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2371254
• LogD (pH = 7.4): -0.4096673
• Log P: 1.208632
• Molar Refractivity: 85.702 cm^3
• Polarizability: 33.822357 Å^3
• Polar Surface Area: 28.6 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: 0.82
• LOG S: 0.3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6