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

• ChemBase ID: 539713
• Molecular Formular: C17H21ClN2O2
• Molecular Mass: 320.81384
• Monoisotopic Mass: 320.1291556
• SMILES: N1(C(=O)c2ccc(cc2)Cl)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)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN2O2/c1-2-9-20-15-8-5-13(17(20)22)10-19(11-15)16(21)12-3-6-14(18)7-4-12/h3-4,6-7,13,15H,2,5,8-11H2,1H3/t13-,15+/m0/s1
• InChIKey: FBILEKYHRACDCE-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5122826
• LogD (pH = 7.4): 2.512283
• Log P: 2.512283
• Molar Refractivity: 86.5519 cm^3
• Polarizability: 33.217796 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.98
• LOG S: -3.23
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3