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

• ChemBase ID: 826002
• Molecular Formular: C16H21ClN2O
• Molecular Mass: 292.80374
• Monoisotopic Mass: 292.13424098
• SMILES: N1(C(=O)Cc2cc(Cl)ccc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: Clc1cccc(c1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C16H21ClN2O/c1-18-9-13-5-6-15(18)11-19(10-13)16(20)8-12-3-2-4-14(17)7-12/h2-4,7,13,15H,5-6,8-11H2,1H3/t13-,15-/m1/s1
• InChIKey: YCBVETJQIWRRJE-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6371889
• LogD (pH = 7.4): 1.1062
• Log P: 2.272654
• Molar Refractivity: 81.6575 cm^3
• Polarizability: 31.879738 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.73
• LOG S: -3.67
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2