8-[(5-ethylfuran-2-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 846666
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1oc(cc1)CC)CCC2)CCc1nc[nH]c1
• Canonical SMILES: CCc1ccc(o1)CN1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C21H30N4O2/c1-2-18-4-5-19(27-18)13-24-10-3-8-21(14-24)9-6-20(26)25(15-21)11-7-17-12-22-16-23-17/h4-5,12,16H,2-3,6-11,13-15H2,1H3,(H,22,23)
• InChIKey: VEFACIFKGJDAKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethylfuran-2-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-ethylfuran-2-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-ethyl-2-furyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9913186
• LogD (pH = 7.4): 0.49919313
• Log P: 1.6619115
• 摩尔折射率: 105.418 cm^3
• 极化性: 40.582466 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.65
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 6