2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase ID: 734125
• Molecular Formular: C13H20N4O3S2
• Molecular Mass: 344.4529
• Monoisotopic Mass: 344.09768252
• SMILES: s1c(nnc1N)SCC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CSc1nnc(s1)N
• InChI: InChI=1S/C13H20N4O3S2/c14-11-15-16-12(22-11)21-8-10(19)17-5-3-13(4-6-17)9(18)2-1-7-20-13/h9,18H,1-8H2,(H2,14,15)
• InChIKey: XOXUESOZDQDNSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• Synonyms: 9-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.85803
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6164423
• LogD (pH = 7.4): -0.61644083
• Log P: -0.61644065
• Molar Refractivity: 87.5115 cm^3
• Polarizability: 32.92697 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.7
• LOG S: -2.31
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 3