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

• ChemBase编号: 580175
• 分子式: C23H28ClNO3
• 平均质量: 401.92632
• 单一同位素质量: 401.17577144
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)Cc1ccccc1Cl
• InChI: InChI=1S/C23H28ClNO3/c1-2-28-22(27)23(15-18-5-3-4-6-20(18)24)9-11-25(12-10-23)21(26)19-14-16-7-8-17(19)13-16/h3-8,16-17,19H,2,9-15H2,1H3/t16-,17+,19-/m1/s1
• InChIKey: NSJCGAPHAIMNJE-ZIFCJYIRSA-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-[(2-chlorophenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-(2-chlorobenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.14863
• LogD (pH = 7.4): 4.148632
• Log P: 4.148632
• 摩尔折射率: 111.1735 cm^3
• 极化性: 43.0502 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.14
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4