1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase ID: 657989
• Molecular Formular: C16H25N3O2S2
• Molecular Mass: 355.5186
• Monoisotopic Mass: 355.13881906
• SMILES: N1(C(=O)CSc2nc(cs2)C)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C16H25N3O2S2/c1-12-10-22-16(17-12)23-11-15(20)19-8-13-3-4-14(9-19)18(7-13)5-6-21-2/h10,13-14H,3-9,11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: YLAOPXDJMVMNPI-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• Synonyms: (1R*,5R*)-6-(2-methoxyethyl)-3-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.742367
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1748888
• LogD (pH = 7.4): 0.584313
• Log P: 1.253165
• Molar Refractivity: 94.8529 cm^3
• Polarizability: 37.03643 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -3.79
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6