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

• ChemBase ID: 766980
• Molecular Formular: C15H22N2O3S2
• Molecular Mass: 342.47678
• Monoisotopic Mass: 342.10718457
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)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)c1cc(sc1C)C
• InChI: InChI=1S/C15H22N2O3S2/c1-10-6-15(11(2)21-10)22(19,20)17-8-13-4-5-14(17)9-16(7-13)12(3)18/h6,13-14H,4-5,7-9H2,1-3H3/t13-,14+/m0/s1
• InChIKey: VLPSGFGCBIJNLN-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7428921
• LogD (pH = 7.4): 1.7428924
• Log P: 1.7428924
• Molar Refractivity: 87.3704 cm^3
• Polarizability: 34.19951 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: 2.26
• LOG S: -3.63
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1