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

• ChemBase编号: 709188
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)c2ncc(nc2)O)CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2cnc(cn2)O)CCC1=O
• InChI: InChI=1S/C18H26N4O3/c1-2-3-8-21-12-18(7-5-16(21)24)6-4-9-22(13-18)17(25)14-10-20-15(23)11-19-14/h10-11H,2-9,12-13H2,1H3,(H,20,23)
• InChIKey: PLVZOXYDZPGNNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.695719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8769582
• LogD (pH = 7.4): 0.87482536
• Log P: 0.8769857
• 摩尔折射率: 93.4201 cm^3
• 极化性: 35.725807 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.11
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4