ethyl 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 580118
• 分子式: C25H33NO3
• 平均质量: 395.53442
• 单一同位素质量: 395.24604392
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C25H33NO3/c1-2-29-24(28)25(12-6-9-19-7-4-3-5-8-19)13-15-26(16-14-25)23(27)22-18-20-10-11-21(22)17-20/h3-5,7-8,10-11,20-22H,2,6,9,12-18H2,1H3/t20-,21+,22-/m1/s1
• InChIKey: HUBNPNVFXFJULI-BHIFYINESA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4337225
• LogD (pH = 7.4): 4.433725
• Log P: 4.433725
• 摩尔折射率: 115.5707 cm^3
• 极化性: 44.78853 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -5.33
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6