3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

• ChemBase ID: 836981
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(sc(nn1)C)NC(=O)c1cc(CN2[C@H]3C[C@@H](C[C@@H]2CC3)O)ccc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cccc(c1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C18H22N4O2S/c1-11-20-21-18(25-11)19-17(24)13-4-2-3-12(7-13)10-22-14-5-6-15(22)9-16(23)8-14/h2-4,7,14-16,23H,5-6,8-10H2,1H3,(H,19,21,24)/t14-,15+,16+
• InChIKey: GJCOJDSJUMXJSI-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• IUPAC Traditional name: 3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• Synonyms: 3-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.677072
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9902131
• LogD (pH = 7.4): 0.76782787
• Log P: 1.4322793
• Molar Refractivity: 99.9851 cm^3
• Polarizability: 37.06696 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: 0.65
• LOG S: -2.37
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4