(1R,3S,5S)-8-{5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazole-2-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 534627
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nnc(o1)C/C=C/C
• Canonical SMILES: C/C=C/Cc1nnc(o1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C14H19N3O3/c1-2-3-4-12-15-16-13(20-12)14(19)17-9-5-6-10(17)8-11(18)7-9/h2-3,9-11,18H,4-8H2,1H3/b3-2+/t9-,10+,11+
• InChIKey: IDKQTFILVPQNEZ-VEOIXDKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-{5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazole-2-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: (1R,3S,5S)-8-{5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazole-2-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: (3-endo)-8-({5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazol-2-yl}carbonyl)-8-azabicyclo[3.2.1]octan-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1755697
• LogD (pH = 7.4): -0.1755697
• Log P: -0.1755697
• Molar Refractivity: 75.3245 cm^3
• Polarizability: 27.535975 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.26
• LOG S: -2.75
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 3