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

• ChemBase ID: 824520
• Molecular Formular: C16H18Cl2N2O2
• Molecular Mass: 341.23232
• Monoisotopic Mass: 340.07453319
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)Cl)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H18Cl2N2O2/c1-10(21)19-7-11-2-4-13(9-19)20(8-11)16(22)12-3-5-14(17)15(18)6-12/h3,5-6,11,13H,2,4,7-9H2,1H3/t11-,13+/m0/s1
• InChIKey: XRPKUTYZHZSHRA-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1234274
• LogD (pH = 7.4): 2.1234276
• Log P: 2.1234276
• Molar Refractivity: 86.6821 cm^3
• Polarizability: 33.331642 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.97
• LOG S: -3.37
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1