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

• ChemBase ID: 771743
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(OCC(=O)N)ccc3)C[C@H](C1)CC2)C
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H23N3O5S/c1-26(23,24)19-8-12-5-6-14(10-19)20(9-12)17(22)13-3-2-4-15(7-13)25-11-16(18)21/h2-4,7,12,14H,5-6,8-11H2,1H3,(H2,18,21)/t12-,14+/m0/s1
• InChIKey: WXXHEBWMRFKWTE-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.028736
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0762537
• LogD (pH = 7.4): -1.0762534
• Log P: -1.0762534
• Molar Refractivity: 95.0435 cm^3
• Polarizability: 37.42745 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.17
• LOG S: -3.15
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 4