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

• ChemBase ID: 837931
• Molecular Formular: C17H24ClN3O
• Molecular Mass: 321.84496
• Monoisotopic Mass: 321.16079008
• SMILES: N1(C(=O)Nc2c(Cl)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C17H24ClN3O/c1-2-9-20-10-13-7-8-14(20)12-21(11-13)17(22)19-16-6-4-3-5-15(16)18/h3-6,13-14H,2,7-12H2,1H3,(H,19,22)/t13-,14-/m1/s1
• InChIKey: NMMLEPHAOTTWBK-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.061998
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.01638162
• LogD (pH = 7.4): 1.6021587
• Log P: 3.2253435
• Molar Refractivity: 91.34 cm^3
• Polarizability: 34.864418 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.17
• LOG S: -4.25
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3