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

• ChemBase编号: 855526
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(C(=O)CCC2(C1)CN(CCC2)CC)CCc1nc[nH]c1
• Canonical SMILES: CCN1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C16H26N4O/c1-2-19-8-3-6-16(11-19)7-4-15(21)20(12-16)9-5-14-10-17-13-18-14/h10,13H,2-9,11-12H2,1H3,(H,17,18)
• InChIKey: KHNYCSZCONZUEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.5549366
• LogD (pH = 7.4): -1.3122984
• Log P: 0.5119159
• 摩尔折射率: 83.4894 cm^3
• 极化性: 32.35853 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.16
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4