2-{3-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenoxy}acetamide

• ChemBase ID: 664034
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c24-22(27)16-29-21-8-4-7-19(11-21)23(28)26-14-18-9-10-20(15-26)25(13-18)12-17-5-2-1-3-6-17/h1-8,11,18,20H,9-10,12-16H2,(H2,24,27)/t18-,20-/m1/s1
• InChIKey: JGGHECBDRLYEDS-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenoxy}acetamide
• IUPAC Traditional name: 2-{3-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenoxy}acetamide
• Synonyms: 2-(3-{[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8723264
• LogD (pH = 7.4): 0.89179766
• Log P: 1.9262865
• Molar Refractivity: 111.7839 cm^3
• Polarizability: 43.120037 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -3.62
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6