6-(3-cyclohexylpropanoyl)-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 865660
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)CCC1CCCCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CCC1CCCCC1)NCCc1ccccn1
• InChI: InChI=1S/C24H35N3O2/c28-22(10-9-19-6-2-1-3-7-19)27-16-12-24(13-17-27)18-21(24)23(29)26-15-11-20-8-4-5-14-25-20/h4-5,8,14,19,21H,1-3,6-7,9-13,15-18H2,(H,26,29)
• InChIKey: IMIWEDAZHOKTIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-cyclohexylpropanoyl)-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(3-cyclohexylpropanoyl)-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3-cyclohexylpropanoyl)-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.480024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.558208
• LogD (pH = 7.4): 2.6016212
• Log P: 2.602206
• 摩尔折射率: 113.5928 cm^3
• 极化性: 44.648163 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -5.32
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7