ethyl 1-{3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 502638
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: N1([C@H]2C[C@H](C1)CC2)CCC(=O)N1CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCN1C[C@H]2C[C@H]1CC2)CCc1ccccc1
• InChI: InChI=1S/C25H36N2O3/c1-2-30-24(29)25(12-10-20-6-4-3-5-7-20)13-16-26(17-14-25)23(28)11-15-27-19-21-8-9-22(27)18-21/h3-7,21-22H,2,8-19H2,1H3/t21-,22-/m1/s1
• InChIKey: JLSDVRIENWKWKQ-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{3-[(1R*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]propanoyl}-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.080771
• LogD (pH = 7.4): 1.2320049
• Log P: 3.5019164
• 摩尔折射率: 118.6375 cm^3
• 极化性: 46.63146 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.29
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7