2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 558507
• Molecular Formular: C16H25N5O2S2
• Molecular Mass: 383.532
• Monoisotopic Mass: 383.14496707
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)C(=O)CSc1sc(nn1)N
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)CSc1nnc(s1)N
• InChI: InChI=1S/C16H25N5O2S2/c17-15-18-19-16(25-15)24-10-14(22)21-8-11-1-2-13(21)9-20(7-11)12-3-5-23-6-4-12/h11-13H,1-10H2,(H2,17,18)/t11-,13+/m0/s1
• InChIKey: UHOJASKJTOPHSH-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: 5-({2-oxo-2-[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}thio)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450417
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1315691
• LogD (pH = 7.4): -1.5706081
• Log P: 0.10153385
• Molar Refractivity: 101.9899 cm^3
• Polarizability: 38.555447 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.07
• LOG S: -4.62
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4