ethyl 4-[6-(5-methyl-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate

• ChemBase编号: 426249
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(C(=O)c1[nH]c3c(c1)cc(cc3)C)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)C(=O)c1cc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C26H34N4O4/c1-3-34-25(33)30-10-6-19(7-11-30)27-23(31)20-16-26(20)8-12-29(13-9-26)24(32)22-15-18-14-17(2)4-5-21(18)28-22/h4-5,14-15,19-20,28H,3,6-13,16H2,1-2H3,(H,27,31)
• InChIKey: VEWDNEGWBCKPFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.59032
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6464055
• LogD (pH = 7.4): 1.6464043
• Log P: 1.6464068
• 摩尔折射率: 129.3518 cm^3
• 极化性: 50.52655 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -7.14
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3