4-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 833089
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C20H24N2O2/c1-14-2-4-15(5-3-14)12-21-8-9-22(13-19(21)23)20(24)18-11-16-6-7-17(18)10-16/h2-7,16-18H,8-13H2,1H3/t16-,17+,18-/m1/s1
• InChIKey: ZNEZYZSSFMICOP-FGTMMUONSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-1-(4-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.416563
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0191498
• LogD (pH = 7.4): 2.0191503
• Log P: 2.0191505
• 摩尔折射率: 94.6571 cm^3
• 极化性: 36.01811 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.68
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3