ethyl 4-[6-(1H-indol-2-ylmethyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate

• ChemBase编号: 448299
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(Cc1[nH]c3c(c1)cccc3)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H34N4O3/c1-2-32-24(31)29-11-7-19(8-12-29)27-23(30)21-16-25(21)9-13-28(14-10-25)17-20-15-18-5-3-4-6-22(18)26-20/h3-6,15,19,21,26H,2,7-14,16-17H2,1H3,(H,27,30)
• InChIKey: WLEKBGZHVIZRQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(1H-indol-2-ylmethyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-(1H-indol-2-ylmethyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[6-(1H-indol-2-ylmethyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.400053
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0851234
• LogD (pH = 7.4): 0.66889864
• Log P: 1.7763897
• 摩尔折射率: 123.9815 cm^3
• 极化性: 49.282944 Å^3
• 极化表面积: 77.67 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: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -5.36
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4