2-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(thiophen-2-ylmethyl)acetamide

• ChemBase ID: 674478
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)CC(=O)NCc1sccc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)CC(=O)NCc1cccs1
• InChI: InChI=1S/C17H25N3O3S/c1-23-7-6-20-14-5-4-13(17(20)22)10-19(11-14)12-16(21)18-9-15-3-2-8-24-15/h2-3,8,13-14H,4-7,9-12H2,1H3,(H,18,21)/t13-,14+/m0/s1
• InChIKey: KBGNQGVYKPRKAG-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
• Synonyms: 2-[(1S*,5R*)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-N-(2-thienylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165159
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.327554
• LogD (pH = 7.4): 0.19603164
• Log P: 0.43293497
• Molar Refractivity: 92.8823 cm^3
• Polarizability: 36.14344 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -2.59
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7