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

• ChemBase编号: 672629
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)c2nccnc2)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1)c1nccnc1
• InChI: InChI=1S/C19H24N6O2/c26-17-2-5-19(12-24(17)9-3-15-10-21-14-23-15)4-1-8-25(13-19)18(27)16-11-20-6-7-22-16/h6-7,10-11,14H,1-5,8-9,12-13H2,(H,21,23)
• InChIKey: KQMJEURITVWRJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6023387
• LogD (pH = 7.4): -0.8653236
• Log P: -0.8133178
• 摩尔折射率: 98.9967 cm^3
• 极化性: 37.83689 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.35
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4