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

• ChemBase编号: 696132
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(nn(cc1)CC)C(=O)N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C20H28N6O2/c1-2-26-11-6-17(23-26)19(28)25-9-3-7-20(14-25)8-4-18(27)24(13-20)10-5-16-12-21-15-22-16/h6,11-12,15H,2-5,7-10,13-14H2,1H3,(H,21,22)
• InChIKey: WMTGNOQQHXNHSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38232687
• LogD (pH = 7.4): 0.35468924
• Log P: 0.4066951
• 摩尔折射率: 116.9625 cm^3
• 极化性: 40.035652 Å^3
• 极化表面积: 87.12 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: 4
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.34
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 5