(1S,6R)-9-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 790824
• Molecular Formular: C13H18N4O2S2
• Molecular Mass: 326.43762
• Monoisotopic Mass: 326.08711784
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)C(=O)CCSc1sc(nn1)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CCSc1nnc(s1)C
• InChI: InChI=1S/C13H18N4O2S2/c1-8-15-16-13(21-8)20-5-4-12(19)17-9-2-3-10(17)7-14-11(18)6-9/h9-10H,2-7H2,1H3,(H,14,18)/t9-,10+/m1/s1
• InChIKey: ZXWBIAKFSFGPPO-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propanoyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07901506
• LogD (pH = 7.4): -0.07901285
• Log P: -0.07901247
• Molar Refractivity: 82.9262 cm^3
• Polarizability: 31.571095 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.25
• LOG S: -2.67
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4