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

• ChemBase编号: 482812
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: N1(C(=O)c2ncc(nc2)C)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C20H26N6O2/c1-15-9-23-17(11-22-15)19(28)26-7-2-5-20(13-26)6-3-18(27)25(12-20)8-4-16-10-21-14-24-16/h9-11,14H,2-8,12-13H2,1H3,(H,21,24)
• InChIKey: WWXVNGDHVJZKLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(5-methylpyrazine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(5-methylpyrazine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(5-methylpyrazin-2-yl)carbonyl]-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): -1.4709698
• LogD (pH = 7.4): -0.7339535
• Log P: -0.6819476
• 摩尔折射率: 103.5882 cm^3
• 极化性: 39.59689 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: -0.53
• LOG S: -2.85
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4