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

• ChemBase编号: 448168
• 分子式: C25H31FN4O4
• 平均质量: 470.5364432
• 单一同位素质量: 470.23293371
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(C(=O)c1[nH]c3c(c1)cc(cc3)F)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)C(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C25H31FN4O4/c1-2-34-24(33)30-9-5-18(6-10-30)27-22(31)19-15-25(19)7-11-29(12-8-25)23(32)21-14-16-13-17(26)3-4-20(16)28-21/h3-4,13-14,18-19,28H,2,5-12,15H2,1H3,(H,27,31)
• InChIKey: SROKLSFDOJPDEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(5-fluoro-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-(5-fluoro-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• 别名: ethyl 4-[({6-[(5-fluoro-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: 12.401373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.275686
• LogD (pH = 7.4): 1.2756834
• Log P: 1.2756872
• 摩尔折射率: 124.527 cm^3
• 极化性: 48.45897 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: 1.15
• LOG S: -6.96
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3