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

• ChemBase编号: 334228
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCC2(C(C2)C(=O)NC2CCN(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C26H34N4O4/c1-3-34-25(33)30-12-8-19(9-13-30)27-23(31)20-17-26(20)10-14-29(15-11-26)24(32)22-16-18-6-4-5-7-21(18)28(22)2/h4-7,16,19-20H,3,8-15,17H2,1-2H3,(H,27,31)
• InChIKey: DGYHXEGFEKEIAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(1-methyl-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-(1-methylindole-2-carbonyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• 别名: ethyl 4-[({6-[(1-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: 15.440313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3566601
• LogD (pH = 7.4): 1.3566613
• Log P: 1.3566614
• 摩尔折射率: 129.2073 cm^3
• 极化性: 50.52428 Å^3
• 极化表面积: 83.88 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -6.96
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3