9-(5-hydroxypyrazine-2-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 536105
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ncc(nc1)O)CC2)CCc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCN(CC2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C21H25N5O3/c27-18-14-23-17(13-24-18)20(29)25-11-7-21(8-12-25)6-4-19(28)26(15-21)10-5-16-3-1-2-9-22-16/h1-3,9,13-14H,4-8,10-12,15H2,(H,24,27)
• InChIKey: ZIGGPCCMZSGGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-hydroxypyrazine-2-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-hydroxypyrazine-2-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-hydroxypyrazin-2-yl)carbonyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.696169
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17846434
• LogD (pH = 7.4): 0.21972194
• Log P: 0.22246458
• 摩尔折射率: 106.3334 cm^3
• 极化性: 40.73062 Å^3
• 极化表面积: 99.52 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: -0.58
• LOG S: -1.6
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 4