3-{2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-oxoethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 517679
• Molecular Formular: C16H23NO3S
• Molecular Mass: 309.42372
• Monoisotopic Mass: 309.1398646
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H23NO3S/c18-16(7-11-5-6-21(19,20)10-11)17-8-14-12-1-2-13(4-3-12)15(14)9-17/h5-6,11-15H,1-4,7-10H2/t11?,12-,13+,14-,15+
• InChIKey: COBSPFYWASCSPP-LFAHVKQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-{2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.799486
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.29784286
• LogD (pH = 7.4): 0.29784352
• Log P: 0.29784355
• Molar Refractivity: 81.4611 cm^3
• Polarizability: 32.448105 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.53
• LOG S: -2.76
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2