(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编号: 349428
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (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传统名: (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
• 别名: (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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9483149
• LogD (pH = 7.4): 2.4048734
• Log P: 2.5966246
• 摩尔折射率: 118.6704 cm^3
• 极化性: 45.220284 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -4.04
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6