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

• ChemBase ID: 782013
• Molecular Formular: C22H28N2O
• Molecular Mass: 336.47052
• Monoisotopic Mass: 336.22016353
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: Cc1cccc(c1)c1oc(c(n1)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)C
• InChI: InChI=1S/C22H28N2O/c1-14-4-3-5-19(6-14)22-23-21(15(2)25-22)13-24-12-18-8-16-7-17(9-18)11-20(24)10-16/h3-6,16-18,20H,7-13H2,1-2H3/t16-,17+,18+,20-
• InChIKey: AAEUVOQEFULXCX-NXWIVVFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1546706
• LogD (pH = 7.4): 2.589108
• Log P: 4.4767814
• Molar Refractivity: 111.1296 cm^3
• Polarizability: 39.73395 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.85
• LOG S: -4.79
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3