(1S,5R)-6-propyl-3-(quinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 495084
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N1(C(=O)c2c3c(ncc2)cccc3)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccnc2c1cccc2
• InChI: InChI=1S/C20H23N3O2/c1-2-11-23-15-8-7-14(19(23)24)12-22(13-15)20(25)17-9-10-21-18-6-4-3-5-16(17)18/h3-6,9-10,14-15H,2,7-8,11-13H2,1H3/t14-,15+/m0/s1
• InChIKey: JCLFUOBBTBOZBK-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-propyl-3-(quinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-propyl-3-(quinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-propyl-3-(4-quinolinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.065068
• LogD (pH = 7.4): 2.0658827
• Log P: 2.065893
• Molar Refractivity: 95.6684 cm^3
• Polarizability: 37.947033 Å^3
• Polar Surface Area: 53.51 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: 1.31
• LOG S: -2.78
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3