2-(5-hydroxypyrazine-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 635183
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)c2ncc(nc2)O)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C16H22N4O4/c1-24-8-7-19-5-2-3-16(15(19)23)4-6-20(11-16)14(22)12-9-18-13(21)10-17-12/h9-10H,2-8,11H2,1H3,(H,18,21)
• InChIKey: WEUANHKNPWOHNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-hydroxypyrazine-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-hydroxypyrazine-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-hydroxypyrazin-2-yl)carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.695341
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.58245814
• LogD (pH = 7.4): -0.5845928
• Log P: -0.58243054
• 摩尔折射率: 86.1948 cm^3
• 极化性: 32.799522 Å^3
• 极化表面积: 95.86 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: -1.4
• LOG S: -1.75
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 4