9-(5-hydroxypyrazine-2-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 568512
• 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)CCc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccncc1)CCN(CC2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C21H25N5O3/c27-18-14-23-17(13-24-18)20(29)25-11-6-21(7-12-25)5-1-19(28)26(15-21)10-4-16-2-8-22-9-3-16/h2-3,8-9,13-14H,1,4-7,10-12,15H2,(H,24,27)
• InChIKey: VCQIFTUHUSZJNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-hydroxypyrazine-2-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-hydroxypyrazine-2-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-hydroxypyrazin-2-yl)carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.696176
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07632126
• LogD (pH = 7.4): 0.18874681
• Log P: 0.19264115
• 摩尔折射率: 106.9112 cm^3
• 极化性: 40.72998 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