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

• ChemBase ID: 863637
• Molecular Formular: C21H22ClN3O2
• Molecular Mass: 383.87128
• Monoisotopic Mass: 383.14005464
• SMILES: N1(C(=O)c2ccccc2)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)c1ccccc1)Nc1ccccc1Cl
• InChI: InChI=1S/C21H22ClN3O2/c22-18-8-4-5-9-19(18)23-21(27)25-13-15-10-11-17(25)14-24(12-15)20(26)16-6-2-1-3-7-16/h1-9,15,17H,10-14H2,(H,23,27)/t15-,17+/m0/s1
• InChIKey: JRJILFCSAMUISK-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.045448
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4270816
• LogD (pH = 7.4): 3.4270725
• Log P: 3.427082
• Molar Refractivity: 107.0091 cm^3
• Polarizability: 40.25008 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: 2.23
• LOG S: -3.9
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2