(1S,5R)-3-cyclobutanecarbonyl-6-(2-ethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 523230
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: N1(C(=O)c2c(CC)cccc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: CCc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H28N2O2/c1-2-16-6-3-4-9-19(16)21(25)23-13-15-10-11-18(23)14-22(12-15)20(24)17-7-5-8-17/h3-4,6,9,15,17-18H,2,5,7-8,10-14H2,1H3/t15-,18+/m0/s1
• InChIKey: LXLQIHMYKHPLAQ-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-cyclobutanecarbonyl-6-(2-ethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-cyclobutanecarbonyl-6-(2-ethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-(2-ethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0976915
• LogD (pH = 7.4): 3.0976932
• Log P: 3.0976932
• Molar Refractivity: 98.7149 cm^3
• Polarizability: 37.885647 Å^3
• Polar Surface Area: 40.62 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: 2.46
• LOG S: -3.78
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3