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

• ChemBase编号: 850065
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(=O)c2ncc(nc2)O)CC2(CN(C(=O)CC2)CCCOC)CCC1
• Canonical SMILES: COCCCN1CC2(CCCN(C2)C(=O)c2cnc(cn2)O)CCC1=O
• InChI: InChI=1S/C18H26N4O4/c1-26-9-3-8-21-12-18(6-4-16(21)24)5-2-7-22(13-18)17(25)14-10-20-15(23)11-19-14/h10-11H,2-9,12-13H2,1H3,(H,20,23)
• InChIKey: NRAWMYRLHNTYMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-hydroxypyrazine-2-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-hydroxypyrazine-2-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-hydroxy-2-pyrazinyl)carbonyl]-2-(3-methoxypropyl)-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): -0.4339566
• LogD (pH = 7.4): -0.43608946
• Log P: -0.43392906
• 摩尔折射率: 95.4554 cm^3
• 极化性: 36.455067 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.37
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 5