(1R,3s,6r,8S)-4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 487587
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: n1c(onc1CC1CC1)CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: C1[C@@H]2C[C@@H]3C[C@@H]1CN([C@@H](C2)C3)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C17H25N3O/c1-2-11(1)8-16-18-17(21-19-16)10-20-9-14-4-12-3-13(5-14)7-15(20)6-12/h11-15H,1-10H2/t12-,13+,14+,15-
• InChIKey: XLIMUYWWMGWAHL-PYHGIMPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3s,6r,8S)-4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: (1R,3s,6r,8S)-4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: (1R*,3s,6r,8S*)-4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.32567927
• LogD (pH = 7.4): 2.1172447
• Log P: 3.0656185
• Molar Refractivity: 82.1917 cm^3
• Polarizability: 31.591375 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.95
• LOG S: -2.81
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4