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

• ChemBase编号: 478017
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: C12(C(C1)C(=O)NCCc1c[nH]c3c1cccc3)CCN(CC(C)(C)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)CC(C)(C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H33N3O/c1-22(2,3)16-26-12-9-23(10-13-26)14-19(23)21(27)24-11-8-17-15-25-20-7-5-4-6-18(17)20/h4-7,15,19,25H,8-14,16H2,1-3H3,(H,24,27)
• InChIKey: PEPUUOYWGGUIAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.874893
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.13536775
• LogD (pH = 7.4): 1.363647
• Log P: 3.5375543
• 摩尔折射率: 110.9068 cm^3
• 极化性: 44.48453 Å^3
• 极化表面积: 48.13 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: 3.25
• LOG S: -4.23
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6