2-[2-(1H-imidazol-4-yl)ethyl]-8-(pent-4-enoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 562651
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCC=C)CCC2)CCc1nc[nH]c1
• Canonical SMILES: C=CCCC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C19H28N4O2/c1-2-3-5-17(24)22-10-4-8-19(13-22)9-6-18(25)23(14-19)11-7-16-12-20-15-21-16/h2,12,15H,1,3-11,13-14H2,(H,20,21)
• InChIKey: NOPQKBCVGFFFDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(pent-4-enoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(pent-4-enoyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(4-pentenoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1213339
• LogD (pH = 7.4): 0.61568165
• Log P: 0.66768754
• 摩尔折射率: 96.885 cm^3
• 极化性: 37.331642 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.69
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6