(1R,5R)-N-[(2-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 764013
• Molecular Formular: C18H26FN3O
• Molecular Mass: 319.4169432
• Monoisotopic Mass: 319.20599069
• SMILES: N1(C(=O)NCc2c(F)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C18H26FN3O/c1-2-9-21-11-14-7-8-16(21)13-22(12-14)18(23)20-10-15-5-3-4-6-17(15)19/h3-6,14,16H,2,7-13H2,1H3,(H,20,23)/t14-,16-/m1/s1
• InChIKey: HSOGHLQQEYUBHW-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N-[(2-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-N-[(2-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-N-(2-fluorobenzyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.674582
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.75931036
• LogD (pH = 7.4): 0.8047808
• Log P: 2.4709055
• Molar Refractivity: 89.8058 cm^3
• Polarizability: 34.493088 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.06
• LOG S: -4.14
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4