ethyl 4-{6-[2-(2-chlorophenoxy)acetyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 375366
• 分子式: C23H30ClN3O5
• 平均质量: 463.9544
• 单一同位素质量: 463.18739876
• SMILES: C1(C2(C1)CCN(C(=O)COc1c(Cl)cccc1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)C(=O)COc1ccccc1Cl
• InChI: InChI=1S/C23H30ClN3O5/c1-2-31-22(30)27-13-11-26(12-14-27)21(29)17-15-23(17)7-9-25(10-8-23)20(28)16-32-19-6-4-3-5-18(19)24/h3-6,17H,2,7-16H2,1H3
• InChIKey: OPSMOMACSMDUGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[2-(2-chlorophenoxy)acetyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[2-(2-chlorophenoxy)acetyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-({6-[(2-chlorophenoxy)acetyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.583883
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4249843
• LogD (pH = 7.4): 1.4249855
• Log P: 1.4249855
• 摩尔折射率: 118.9387 cm^3
• 极化性: 46.425808 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -4.04
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4