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

• ChemBase ID: 646066
• Molecular Formular: C24H25N3O
• Molecular Mass: 371.4748
• Monoisotopic Mass: 371.19976244
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C24H25N3O/c28-24(21-9-11-23-20(13-21)7-4-12-25-23)27-16-19-8-10-22(17-27)26(15-19)14-18-5-2-1-3-6-18/h1-7,9,11-13,19,22H,8,10,14-17H2/t19-,22-/m1/s1
• InChIKey: IOFMILGDGANJAF-DENIHFKCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.74950075
• LogD (pH = 7.4): 2.521947
• Log P: 3.5705717
• Molar Refractivity: 111.3352 cm^3
• Polarizability: 44.22988 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: 2.54
• LOG S: -4.08
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3