(1S,5R)-3-benzoyl-N-[(4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 472726
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)NCc3ccc(cc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-17-7-9-18(10-8-17)13-24-23(28)26-15-19-11-12-21(26)16-25(14-19)22(27)20-5-3-2-4-6-20/h2-10,19,21H,11-16H2,1H3,(H,24,28)/t19-,21+/m0/s1
• InChIKey: TUAIZVCTZBPJPN-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzoyl-N-[(4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-3-benzoyl-N-[(4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-3-benzoyl-N-(4-methylbenzyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.08605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0433629
• LogD (pH = 7.4): 3.0433633
• Log P: 3.0433633
• Molar Refractivity: 110.2997 cm^3
• Polarizability: 41.976192 Å^3
• Polar Surface Area: 52.65 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: 2.52
• LOG S: -4.1
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3