2-[2-(1H-imidazol-4-yl)ethyl]-9-(5-methylpyrazine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 654796
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ncc(nc1)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C20H26N6O2/c1-15-10-23-17(12-22-15)19(28)25-8-5-20(6-9-25)4-2-18(27)26(13-20)7-3-16-11-21-14-24-16/h10-12,14H,2-9,13H2,1H3,(H,21,24)
• InChIKey: FAYUWYNUCGJHMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(5-methylpyrazine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(5-methylpyrazine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(5-methylpyrazin-2-yl)carbonyl]-2,9-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): -1.6268772
• LogD (pH = 7.4): -0.8898609
• Log P: -0.83785504
• 摩尔折射率: 103.7422 cm^3
• 极化性: 39.596893 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: -0.65
• LOG S: -2.74
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4