8-(5-hydroxypyrazine-2-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 359768
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1ncc(nc1)O)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)c1cnc(cn1)O)C
• InChI: InChI=1S/C18H24N4O3/c1-13(2)3-6-22-12-18(9-16(22)24)4-7-21(8-5-18)17(25)14-10-20-15(23)11-19-14/h3,10-11H,4-9,12H2,1-2H3,(H,20,23)
• InChIKey: JAGZCAUKPBTFQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-hydroxypyrazine-2-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-hydroxypyrazine-2-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-hydroxy-2-pyrazinyl)carbonyl]-2-(3-methyl-2-buten-1-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 9.696166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31382906
• LogD (pH = 7.4): 0.3116985
• Log P: 0.3138567
• 摩尔折射率: 94.2177 cm^3
• 极化性: 35.478992 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.05
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3