N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-cyclopentanecarbonylpiperidine-4-carboxamide

• ChemBase编号: 313447
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCC[C@H]2[C@H]3C=C[C@H](C3)C2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C21H32N2O2/c24-20(22-10-7-19-14-15-5-6-18(19)13-15)16-8-11-23(12-9-16)21(25)17-3-1-2-4-17/h5-6,15-19H,1-4,7-14H2,(H,22,24)/t15-,18+,19-/m1/s1
• InChIKey: XUNVDHWQQZBRLL-AYOQOUSVSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-cyclopentanecarbonylpiperidine-4-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-cyclopentanecarbonylpiperidine-4-carboxamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-(cyclopentylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.994695
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3605607
• LogD (pH = 7.4): 2.3605616
• Log P: 2.3605616
• 摩尔折射率: 100.1949 cm^3
• 极化性: 38.666317 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.25
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5