6-(but-2-ynoyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 326187
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(C(=O)C#CC)CC2
• Canonical SMILES: CC#CC(=O)N1CCC2(CC1)CC2C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C20H28N2O2/c1-2-6-18(23)22-13-10-20(11-14-22)15-17(20)19(24)21-12-9-16-7-4-3-5-8-16/h7,17H,3-5,8-15H2,1H3,(H,21,24)
• InChIKey: ZVWFKCVDDTXMFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(but-2-ynoyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(but-2-ynoyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2-butynoyl)-N-[2-(1-cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.527159
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.347312
• LogD (pH = 7.4): 2.3473125
• Log P: 2.3473125
• 摩尔折射率: 96.4957 cm^3
• 极化性: 36.45657 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 1.73
• LOG S: -5.19
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5