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

• ChemBase ID: 819053
• Molecular Formular: C17H23F2N3O
• Molecular Mass: 323.3808264
• Monoisotopic Mass: 323.18091881
• SMILES: N1(C(=O)Nc2cc(c(cc2)F)F)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H23F2N3O/c1-2-7-21-9-12-3-5-14(21)11-22(10-12)17(23)20-13-4-6-15(18)16(19)8-13/h4,6,8,12,14H,2-3,5,7,9-11H2,1H3,(H,20,23)/t12-,14-/m1/s1
• InChIKey: VIPAHOKBLOFILO-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.147833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31256855
• LogD (pH = 7.4): 1.2629855
• Log P: 2.9067028
• Molar Refractivity: 86.968 cm^3
• Polarizability: 32.355633 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.12
• LOG S: -4.22
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3