4-(4-chlorophenyl)-1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one

• ChemBase ID: 629469
• Molecular Formular: C16H21ClN2O
• Molecular Mass: 292.80374
• Monoisotopic Mass: 292.13424098
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)[C@H]2CC[C@@H]1CNC2
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C16H21ClN2O/c17-13-6-4-12(5-7-13)2-1-3-16(20)19-14-8-9-15(19)11-18-10-14/h4-7,14-15,18H,1-3,8-11H2/t14-,15+
• InChIKey: LFRIOBWDSQSLIV-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one
• IUPAC Traditional name: 4-(4-chlorophenyl)-1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one
• Synonyms: (1R*,5S*)-8-[4-(4-chlorophenyl)butanoyl]-3,8-diazabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.32499492
• LogD (pH = 7.4): 2.056449
• Log P: 2.7339888
• Molar Refractivity: 80.6248 cm^3
• Polarizability: 31.880484 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.86
• LOG S: -3.78
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4