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

• ChemBase编号: 689982
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(N1CCN(CC(=O)NCC)CC1)C[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H27N3O2/c1-2-18-16(21)12-19-5-7-20(8-6-19)17(22)11-15-10-13-3-4-14(15)9-13/h3-4,13-15H,2,5-12H2,1H3,(H,18,21)/t13-,14+,15+/m1/s1
• InChIKey: YOWNYSVQGPWFNC-ILXRZTDVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}piperazin-1-yl)-N-ethylacetamide
• IUPAC传统名: 2-(4-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}piperazin-1-yl)-N-ethylacetamide
• 别名: 2-{4-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]-1-piperazinyl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 15.486475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26617563
• LogD (pH = 7.4): 0.11381502
• Log P: 0.12163377
• 摩尔折射率: 87.4494 cm^3
• 极化性: 33.559223 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.08
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5