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

• ChemBase ID: 574571
• Molecular Formular: C22H26FN3O
• Molecular Mass: 367.4597432
• Monoisotopic Mass: 367.20599069
• SMILES: N1(C(=O)NCc2cc(F)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H26FN3O/c23-20-8-4-7-18(11-20)12-24-22(27)26-15-19-9-10-21(26)16-25(14-19)13-17-5-2-1-3-6-17/h1-8,11,19,21H,9-10,12-16H2,(H,24,27)/t19-,21+/m0/s1
• InChIKey: OVGURBWOERILBR-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.608186
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3931231
• LogD (pH = 7.4): 2.133155
• Log P: 3.3160481
• Molar Refractivity: 105.1458 cm^3
• Polarizability: 40.39462 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: 3.48
• LOG S: -4.85
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4