(1R,5R)-3-(4-chlorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 354711
• Molecular Formular: C17H23ClN2O
• Molecular Mass: 306.83032
• Monoisotopic Mass: 306.14989105
• SMILES: N1(C(=O)c2ccc(cc2)Cl)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H23ClN2O/c1-2-9-19-10-13-3-8-16(19)12-20(11-13)17(21)14-4-6-15(18)7-5-14/h4-7,13,16H,2-3,8-12H2,1H3/t13-,16-/m1/s1
• InChIKey: IWQJXMXUFLVIKJ-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.03150136
• LogD (pH = 7.4): 1.6738381
• Log P: 3.171819
• Molar Refractivity: 86.8787 cm^3
• Polarizability: 33.5101 Å^3
• Polar Surface Area: 23.55 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: 2.97
• LOG S: -3.97
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3