(1S,5R)-6-(2-methoxyethyl)-3-[2-(thiophen-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 561142
• Molecular Formular: C16H22N2O3S
• Molecular Mass: 322.42248
• Monoisotopic Mass: 322.13511357
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3cscc3)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccsc1
• InChI: InChI=1S/C16H22N2O3S/c1-21-6-5-18-14-3-2-13(16(18)20)9-17(10-14)15(19)8-12-4-7-22-11-12/h4,7,11,13-14H,2-3,5-6,8-10H2,1H3/t13-,14+/m0/s1
• InChIKey: ATNVLKBUIYTPBQ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-methoxyethyl)-3-[2-(thiophen-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(2-methoxyethyl)-3-[2-(thiophen-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(2-methoxyethyl)-3-(3-thienylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7425396
• LogD (pH = 7.4): 0.7425398
• Log P: 0.7425398
• Molar Refractivity: 84.6752 cm^3
• Polarizability: 32.77976 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.84
• LOG S: -2.27
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5