8-(5-hydroxypyrazine-2-carbonyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 580311
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1ncc(nc1)O)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C21H24N4O4/c1-29-16-4-2-3-15(9-16)13-25-14-21(10-19(25)27)5-7-24(8-6-21)20(28)17-11-23-18(26)12-22-17/h2-4,9,11-12H,5-8,10,13-14H2,1H3,(H,23,26)
• InChIKey: TTYMWOSIERZXJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-hydroxypyrazine-2-carbonyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-hydroxypyrazine-2-carbonyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-hydroxy-2-pyrazinyl)carbonyl]-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 9.696166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.51938504
• LogD (pH = 7.4): 0.51725423
• Log P: 0.51941246
• 摩尔折射率: 106.1753 cm^3
• 极化性: 40.470245 Å^3
• 极化表面积: 95.86 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: 6
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.45
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 4