(1S,5R)-N-(2-chlorophenyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 640177
• Molecular Formular: C19H24ClN3O2
• Molecular Mass: 361.86576
• Monoisotopic Mass: 361.1557047
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)Nc3c(Cl)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)Nc1ccccc1Cl
• InChI: InChI=1S/C19H24ClN3O2/c20-16-6-1-2-7-17(16)21-19(25)23-11-13-8-9-15(23)12-22(10-13)18(24)14-4-3-5-14/h1-2,6-7,13-15H,3-5,8-12H2,(H,21,25)/t13-,15+/m0/s1
• InChIKey: LFCLDGMDGYOESP-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(2-chlorophenyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(2-chlorophenyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-N-(2-chlorophenyl)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.045449
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.797271
• LogD (pH = 7.4): 2.7972631
• Log P: 2.7972724
• Molar Refractivity: 98.3388 cm^3
• Polarizability: 37.527775 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.45
• LOG S: -3.93
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2