3-ethoxy-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase ID: 566260
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1(C(=O)CCOCC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CCOCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C18H27N3O2/c1-2-23-10-8-18(22)21-12-15-6-7-17(21)14-20(11-15)13-16-5-3-4-9-19-16/h3-5,9,15,17H,2,6-8,10-14H2,1H3/t15-,17+/m0/s1
• InChIKey: MBDUNNQZFZHSAG-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-ethoxy-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: (1S*,5R*)-6-(3-ethoxypropanoyl)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0117555
• LogD (pH = 7.4): 0.5616719
• Log P: 0.8422413
• Molar Refractivity: 89.9657 cm^3
• Polarizability: 35.33601 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: 0.96
• LOG S: -1.03
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6