(1S,6R)-3-(4-phenoxybutyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 501071
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: C1(=O)N(C[C@H]2N[C@@H](C1)CC2)CCCCOc1ccccc1
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1CCCCOc1ccccc1)N2
• InChI: InChI=1S/C17H24N2O2/c20-17-12-14-8-9-15(18-14)13-19(17)10-4-5-11-21-16-6-2-1-3-7-16/h1-3,6-7,14-15,18H,4-5,8-13H2/t14-,15+/m1/s1
• InChIKey: QXGCAERYTUSGPI-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-(4-phenoxybutyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-3-(4-phenoxybutyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-3-(4-phenoxybutyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4878074
• LogD (pH = 7.4): -0.89449114
• Log P: 1.7377058
• Molar Refractivity: 82.0676 cm^3
• Polarizability: 32.53939 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.25
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6