3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide

• ChemBase ID: 334723
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)Cc1cc(C(=O)Nc2snnc2)ccc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cccc(c1)C(=O)Nc1cnns1
• InChI: InChI=1S/C17H20N4O2S/c22-15-7-13-4-5-14(8-15)21(13)10-11-2-1-3-12(6-11)17(23)19-16-9-18-20-24-16/h1-3,6,9,13-15,22H,4-5,7-8,10H2,(H,19,23)/t13-,14+,15+
• InChIKey: PDVWNFNIOGOQJI-FICVDOATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide
• IUPAC Traditional name: 3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide
• Synonyms: 3-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}-N-1,2,3-thiadiazol-5-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.978159
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8182069
• LogD (pH = 7.4): 0.9402117
• Log P: 1.6046522
• Molar Refractivity: 94.1978 cm^3
• Polarizability: 35.324394 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.3
• LOG S: -3.28
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4