4-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 405769
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)C[C@H]2[C@H]3C=C[C@@H](C2)C3)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C21H26N2O3/c1-26-19-6-3-15(4-7-19)13-22-8-9-23(14-21(22)25)20(24)12-18-11-16-2-5-17(18)10-16/h2-7,16-18H,8-14H2,1H3/t16-,17+,18+/m1/s1
• InChIKey: ZFYFEUYFPDNRDN-SQNIBIBYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]-1-(4-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.416958
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5366589
• LogD (pH = 7.4): 1.5366592
• Log P: 1.5366592
• 摩尔折射率: 100.6542 cm^3
• 极化性: 38.615314 Å^3

Provided by Chembridge

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.83