9-(5-hydroxypyrazine-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 565003
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)c1ncc(nc1)O
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C14H19N3O4/c18-11-2-1-7-21-14(11)3-5-17(6-4-14)13(20)10-8-16-12(19)9-15-10/h8-9,11,18H,1-7H2,(H,16,19)
• InChIKey: KCHOPMLUZHBNLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-hydroxypyrazine-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(5-hydroxypyrazine-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(5-hydroxy-2-pyrazinyl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 9.696012
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.826974
• LogD (pH = 7.4): -0.8291057
• Log P: -0.82694674
• 摩尔折射率: 74.407 cm^3
• 极化性: 28.526112 Å^3
• 极化表面积: 95.78 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 6
• 质子供体: 2
• Log P: -1.3
• LOG S: -1.54
• 极化表面积: 95.78 Å^2