(1S,5R)-3-benzyl-N-(furan-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 572372
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N1(C(=O)NCc2occc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)NCc1ccco1
• InChI: InChI=1S/C20H25N3O2/c24-20(21-11-19-7-4-10-25-19)23-14-17-8-9-18(23)15-22(13-17)12-16-5-2-1-3-6-16/h1-7,10,17-18H,8-9,11-15H2,(H,21,24)/t17-,18+/m0/s1
• InChIKey: ZXKAVNCEJXPKSE-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzyl-N-(furan-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-3-benzyl-N-(furan-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-3-benzyl-N-(2-furylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.77173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.82689124
• LogD (pH = 7.4): 0.8624387
• Log P: 2.233593
• Molar Refractivity: 97.3203 cm^3
• Polarizability: 37.609207 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -3.89
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 4