(1R,2R,6S,7S)-4-(5-propyl-1,2,4-oxadiazol-3-yl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 539626
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: c1(nc(on1)CCC)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: CCCc1onc(n1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C13H19N3O2/c1-2-3-12-14-13(15-18-12)16-6-8-9(7-16)11-5-4-10(8)17-11/h8-11H,2-7H2,1H3/t8-,9+,10+,11-
• InChIKey: VDWAORXOFGXZNF-CKIJPRSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-(5-propyl-1,2,4-oxadiazol-3-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(5-propyl-1,2,4-oxadiazol-3-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-(5-propyl-1,2,4-oxadiazol-3-yl)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.738804
• LogD (pH = 7.4): 1.7388052
• Log P: 1.7388052
• Molar Refractivity: 68.2326 cm^3
• Polarizability: 25.304327 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.32
• LOG S: -1.29
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 3