1-({5-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine

• ChemBase编号: 502594
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: n1c(noc1C[C@H]1[C@H]2C=C[C@@H](C1)C2)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C16H24N4O/c1-19-4-6-20(7-5-19)11-15-17-16(21-18-15)10-14-9-12-2-3-13(14)8-12/h2-3,12-14H,4-11H2,1H3/t12-,13+,14+/m1/s1
• InChIKey: MRBXQVLRHOYTBH-RDBSUJKOSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({5-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine
• 别名: 1-({5-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31870073
• LogD (pH = 7.4): 1.378627
• Log P: 1.8255178
• 摩尔折射率: 84.8062 cm^3
• 极化性: 31.76298 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -1.56
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4