(1S,4S)-2-[2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 349428
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H30N4O2/c29-24(28-16-20-8-9-21(28)15-20)22-18-30-23(25-22)17-27-13-11-26(12-14-27)10-4-7-19-5-2-1-3-6-19/h1-7,18,20-21H,8-17H2/b7-4+/t20-,21-/m0/s1
• InChIKey: ZVOWIRTUICFZER-YJOXUAEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-[2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-[2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-{[2-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-1,3-oxazol-4-yl]carbonyl}-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9483149
• LogD (pH = 7.4): 2.4048734
• Log P: 2.5966246
• Molar Refractivity: 118.6704 cm^3
• Polarizability: 45.220284 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.19
• LOG S: -4.04
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6