2-[(1S,5R)-6-(5-acetylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase ID: 477719
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C18H25N3O3S/c1-12(22)15-6-7-16(25-15)18(24)21-9-13-4-5-14(21)10-20(8-13)11-17(23)19(2)3/h6-7,13-14H,4-5,8-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: WOSLCYAGBUHSNX-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-6-(5-acetylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-6-(5-acetylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• Synonyms: 2-{(1S*,5R*)-6-[(5-acetyl-2-thienyl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.685546
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.26350194
• LogD (pH = 7.4): 0.38994166
• Log P: 0.40980512
• Molar Refractivity: 97.5783 cm^3
• Polarizability: 37.169224 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.44
• LOG S: -2.23
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4