6-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 670671
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: C12(C(=O)N(CCC2)CCO)CN(c2nc(C(=O)N(C)C)cnc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C17H25N5O3/c1-20(2)15(24)13-10-18-11-14(19-13)22-7-5-17(12-22)4-3-6-21(8-9-23)16(17)25/h10-11,23H,3-9,12H2,1-2H3
• InChIKey: XTSULLPASBADNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-N,N-dimethyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8139489
• LogD (pH = 7.4): -0.81394786
• Log P: -0.81394786
• 摩尔折射率: 93.8913 cm^3
• 极化性: 35.061817 Å^3
• 极化表面积: 89.87 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: -1.1
• LOG S: -2.1
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4