ethyl 4-{6-[(5-chloro-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate

• ChemBase编号: 536896
• 分子式: C23H32ClN3O4
• 平均质量: 449.97088
• 单一同位素质量: 449.2081342
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(Cc1c(ccc(c1)Cl)O)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C23H32ClN3O4/c1-2-31-22(30)27-9-5-18(6-10-27)25-21(29)19-14-23(19)7-11-26(12-8-23)15-16-13-17(24)3-4-20(16)28/h3-4,13,18-19,28H,2,5-12,14-15H2,1H3,(H,25,29)
• InChIKey: DQKHOLINMSIPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[(5-chloro-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[(5-chloro-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• 别名: ethyl 4-({[6-(5-chloro-2-hydroxybenzyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 7.6997104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7706247
• LogD (pH = 7.4): 0.85062057
• Log P: 1.1251364
• 摩尔折射率: 119.8032 cm^3
• 极化性: 46.58822 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 2.26
• LOG S: -4.98
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4