8-(5-hydroxypyrazine-2-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 647011
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(C(=O)c2ncc(nc2)O)CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2cnc(cn2)O)CCC1=O
• InChI: InChI=1S/C17H24N4O4/c1-25-8-7-20-11-17(5-3-15(20)23)4-2-6-21(12-17)16(24)13-9-19-14(22)10-18-13/h9-10H,2-8,11-12H2,1H3,(H,19,22)
• InChIKey: RAQBCFHTUXNZGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-hydroxypyrazine-2-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-hydroxypyrazine-2-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-hydroxypyrazin-2-yl)carbonyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.695719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4939162
• LogD (pH = 7.4): -0.4960492
• Log P: -0.4938888
• 摩尔折射率: 90.59 cm^3
• 极化性: 34.62647 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: -1.14
• LOG S: -2.08
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 4