2-(2-methylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 760184
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: N1(C(=O)Cc2c(C)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C19H28N2O/c1-3-10-20-12-16-8-9-18(20)14-21(13-16)19(22)11-17-7-5-4-6-15(17)2/h4-7,16,18H,3,8-14H2,1-2H3/t16-,18-/m1/s1
• InChIKey: PVUACVUMOOACJL-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-methylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1R*,5R*)-3-[(2-methylphenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.19671726
• LogD (pH = 7.4): 1.3350335
• Log P: 3.061361
• Molar Refractivity: 91.1665 cm^3
• Polarizability: 35.483818 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: 3.66
• LOG S: -4.52
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4