N-[2-(1H-indol-3-yl)ethyl]-6-(2,3,6-trifluorobenzoyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 537255
• 分子式: C25H24F3N3O2
• 平均质量: 455.4721696
• 单一同位素质量: 455.18206168
• SMILES: C12(C(C1)C(=O)NCCc1c[nH]c3c1cccc3)CCN(C(=O)c1c(c(ccc1F)F)F)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1c(F)ccc(c1F)F)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H24F3N3O2/c26-18-5-6-19(27)22(28)21(18)24(33)31-11-8-25(9-12-31)13-17(25)23(32)29-10-7-15-14-30-20-4-2-1-3-16(15)20/h1-6,14,17,30H,7-13H2,(H,29,32)
• InChIKey: OUCSHXYJGUIEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-6-(2,3,6-trifluorobenzoyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-6-(2,3,6-trifluorobenzoyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-6-(2,3,6-trifluorobenzoyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.051957
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4244244
• LogD (pH = 7.4): 3.4244246
• Log P: 3.424425
• 摩尔折射率: 118.3554 cm^3
• 极化性: 45.153435 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 2.26
• LOG S: -6.84
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5