4-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}-1-[(3-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 482645
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: N1(C(=O)C[C@H]2[C@H]3C=C[C@@H](C2)C3)CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C20H23FN2O2/c21-18-3-1-2-15(10-18)12-22-6-7-23(13-20(22)25)19(24)11-17-9-14-4-5-16(17)8-14/h1-5,10,14,16-17H,6-9,11-13H2/t14-,16+,17+/m1/s1
• InChIKey: JFWNNJSWGIDARQ-PVAVHDDUSA-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-[(3-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}-1-[(3-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]-1-(3-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.41694
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8370321
• LogD (pH = 7.4): 1.8370324
• Log P: 1.8370324
• 摩尔折射率: 94.4074 cm^3
• 极化性: 35.767708 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.86
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4