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

• ChemBase ID: 692947
• Molecular Formular: C21H30N2O
• Molecular Mass: 326.4757
• Monoisotopic Mass: 326.23581359
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3c(CC)cccc3)C[C@H](C1)CC2
• Canonical SMILES: CCc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H30N2O/c1-2-17-6-3-4-7-19(17)14-22-12-16-10-11-20(22)15-23(13-16)21(24)18-8-5-9-18/h3-4,6-7,16,18,20H,2,5,8-15H2,1H3/t16-,20-/m1/s1
• InChIKey: USQYTWPBUUYLDX-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6950728
• LogD (pH = 7.4): 2.3912933
• Log P: 3.7410977
• Molar Refractivity: 98.3858 cm^3
• Polarizability: 38.436707 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.83
• LOG S: -4.85
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4