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

• ChemBase ID: 397791
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: N1(C(=O)c2c3c(nccc3)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc2c1cccn2
• InChI: InChI=1S/C20H25N3O/c1-2-11-22-12-15-8-9-16(22)14-23(13-15)20(24)18-5-3-7-19-17(18)6-4-10-21-19/h3-7,10,15-16H,2,8-9,11-14H2,1H3/t15-,16-/m1/s1
• InChIKey: JPWZNGNDBMILOG-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.49670142
• LogD (pH = 7.4): 1.0779896
• Log P: 2.725429
• Molar Refractivity: 95.9952 cm^3
• Polarizability: 38.296528 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: 2.07
• LOG S: -3.33
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3