2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline

• ChemBase ID: 445450
• Molecular Formular: C24H25N3O
• Molecular Mass: 371.4748
• Monoisotopic Mass: 371.19976244
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C24H25N3O/c28-24(23-13-11-20-8-4-5-9-22(20)25-23)27-16-19-10-12-21(27)17-26(15-19)14-18-6-2-1-3-7-18/h1-9,11,13,19,21H,10,12,14-17H2/t19-,21+/m0/s1
• InChIKey: KNEORVQVULBVIA-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• IUPAC Traditional name: 2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• Synonyms: 2-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2427291
• LogD (pH = 7.4): 3.0147278
• Log P: 3.956422
• Molar Refractivity: 110.9632 cm^3
• Polarizability: 44.237682 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.91
• LOG S: -4.39
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3