(1S,6R)-N-(3-benzylphenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase ID: 665534
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: C(=O)(N1[C@@H]2CN(CC[C@H]1CC2)C)Nc1cc(Cc2ccccc2)ccc1
• Canonical SMILES: CN1CC[C@@H]2N([C@H](C1)CC2)C(=O)Nc1cccc(c1)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O/c1-24-13-12-20-10-11-21(16-24)25(20)22(26)23-19-9-5-8-18(15-19)14-17-6-3-2-4-7-17/h2-9,15,20-21H,10-14,16H2,1H3,(H,23,26)/t20-,21+/m1/s1
• InChIKey: FLYNJNOXXOKUSN-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-N-(3-benzylphenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC Traditional name: (1S,6R)-N-(3-benzylphenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• Synonyms: (1S*,6R*)-N-(3-benzylphenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.340011
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0663389
• LogD (pH = 7.4): 2.8324232
• Log P: 3.8489678
• Molar Refractivity: 106.9252 cm^3
• Polarizability: 40.680233 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: 3.59
• LOG S: -4.81
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3