1-[(1R,5R)-6-[(4-ethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 536263
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C18H26N2O/c1-3-15-4-6-16(7-5-15)10-20-12-17-8-9-18(20)13-19(11-17)14(2)21/h4-7,17-18H,3,8-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: NBRYNAODMODKPH-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-6-[(4-ethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-6-[(4-ethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1R*,5R*)-3-acetyl-6-(4-ethylbenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.45565546
• LogD (pH = 7.4): 1.2696216
• Log P: 2.5167327
• Molar Refractivity: 86.3856 cm^3
• Polarizability: 33.63676 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.9
• LOG S: -3.77
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3