2-[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(furan-2-ylmethyl)acetamide

• ChemBase ID: 421917
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(CC(=O)NCc3occc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)NCc1ccco1
• InChI: InChI=1S/C21H25N3O3/c25-20(22-11-19-7-4-10-27-19)15-23-12-16-8-9-18(23)14-24(13-16)21(26)17-5-2-1-3-6-17/h1-7,10,16,18H,8-9,11-15H2,(H,22,25)/t16-,18-/m1/s1
• InChIKey: PMVRERQXUULNKV-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(furan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(furan-2-ylmethyl)acetamide
• Synonyms: 2-[(1R*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]-N-(2-furylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.128102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2881091
• LogD (pH = 7.4): 1.311292
• Log P: 1.3678805
• Molar Refractivity: 102.6083 cm^3
• Polarizability: 39.316788 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -3.06
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 5