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

• ChemBase ID: 424468
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: c1(nc(on1)CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)c1sccc1
• Canonical SMILES: c1csc(c1)c1noc(n1)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C17H21N3OS/c1-2-15(22-3-1)17-18-16(21-19-17)10-20-9-13-5-11-4-12(6-13)8-14(20)7-11/h1-3,11-14H,4-10H2/t11-,12+,13+,14-
• InChIKey: ZRELAMVCEPMWJH-LVEBTZEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3s,6r,8S)-4-{[3-(thiophen-2-yl)-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-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: (1R*,3s,6r,8S*)-4-{[3-(2-thienyl)-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): 0.7967464
• LogD (pH = 7.4): 2.583171
• Log P: 3.6418834
• Molar Refractivity: 97.894 cm^3
• Polarizability: 33.98972 Å^3
• Polar Surface Area: 42.16 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: 3.7
• LOG S: -3.65
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3