4-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide

• ChemBase ID: 821331
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)CCCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C18H27N3O/c19-18(22)7-4-10-20-11-16-8-9-17(14-20)21(13-16)12-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H2,19,22)/t16-,17+/m0/s1
• InChIKey: WGWJOFAHHROSIR-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide
• IUPAC Traditional name: 4-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide
• Synonyms: 4-[(1S*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.662941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9736369
• LogD (pH = 7.4): -0.9341382
• Log P: 1.5285629
• Molar Refractivity: 89.8334 cm^3
• Polarizability: 35.24044 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.03
• LOG S: -2.28
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 6