1-[(1S,5R)-6-(1-benzothiophene-2-sulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 461457
• Molecular Formular: C17H20N2O3S2
• Molecular Mass: 364.4823
• Monoisotopic Mass: 364.09153451
• SMILES: S(=O)(=O)(c1sc2c(c1)cccc2)N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C17H20N2O3S2/c1-12(20)18-9-13-6-7-15(11-18)19(10-13)24(21,22)17-8-14-4-2-3-5-16(14)23-17/h2-5,8,13,15H,6-7,9-11H2,1H3/t13-,15+/m0/s1
• InChIKey: JMSXRJYEHUKHMW-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-6-(1-benzothiophene-2-sulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-6-(1-benzothiophene-2-sulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1S*,5R*)-3-acetyl-6-(1-benzothien-2-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7127494
• LogD (pH = 7.4): 1.7127496
• Log P: 1.7127496
• Molar Refractivity: 92.652 cm^3
• Polarizability: 38.1379 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.75
• LOG S: -5.06
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1