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

• ChemBase编号: 864859
• 分子式: C27H27N3O2
• 平均质量: 425.52218
• 单一同位素质量: 425.21032712
• SMILES: C12(C(C1)C(=O)NCCc1c[nH]c3c1cccc3)CCN(C(=O)C#Cc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)NCCc1c[nH]c2c1cccc2)C#Cc1ccccc1
• InChI: InChI=1S/C27H27N3O2/c31-25(11-10-20-6-2-1-3-7-20)30-16-13-27(14-17-30)18-23(27)26(32)28-15-12-21-19-29-24-9-5-4-8-22(21)24/h1-9,19,23,29H,12-18H2,(H,28,32)
• InChIKey: XGSCRRYIYMBRNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.383909
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5176938
• LogD (pH = 7.4): 3.517694
• Log P: 3.517694
• 摩尔折射率: 122.8403 cm^3
• 极化性: 48.938583 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 2.44
• LOG S: -7.21
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6