9-(5-hydroxypyrazine-2-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 437497
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)c1ncc(nc1)O)CC2)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C21H24N4O3/c1-24-14-21(11-16(19(24)27)15-5-3-2-4-6-15)7-9-25(10-8-21)20(28)17-12-23-18(26)13-22-17/h2-6,12-13,16H,7-11,14H2,1H3,(H,23,26)
• InChIKey: XJHFGZRZODHWNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-hydroxypyrazine-2-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-hydroxypyrazine-2-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-hydroxy-2-pyrazinyl)carbonyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-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): 1.0739422
• LogD (pH = 7.4): 1.0718113
• Log P: 1.0739695
• 摩尔折射率: 104.37 cm^3
• 极化性: 39.768135 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.58
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2