N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-hydroxypyrazine-2-carboxamide

• ChemBase编号: 676595
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: C(=O)(c1ncc(nc1)O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: Oc1cnc(cn1)C(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C14H19N3O4/c18-12-9-15-11(8-16-12)13(19)17-10-1-4-21-14(7-10)2-5-20-6-3-14/h8-10H,1-7H2,(H,16,18)(H,17,19)
• InChIKey: FKQREGWBQWZJDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-hydroxypyrazine-2-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-hydroxypyrazine-2-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-5-hydroxypyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.709638
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8649256
• LogD (pH = 7.4): -0.8669917
• Log P: -0.8648992
• 摩尔折射率: 74.4823 cm^3
• 极化性: 28.594696 Å^3
• 极化表面积: 93.57 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: 6
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.28
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 2