2-(3,6-dimethylpyrazin-2-yl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 560107
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: C12(C(=O)N(CCC2)CCO)CN(c2nc(cnc2C)C)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1nc(C)cnc1C
• InChI: InChI=1S/C16H24N4O2/c1-12-10-17-13(2)14(18-12)20-7-5-16(11-20)4-3-6-19(8-9-21)15(16)22/h10,21H,3-9,11H2,1-2H3
• InChIKey: GDBRTMAXHHLRMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dimethylpyrazin-2-yl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3,6-dimethylpyrazin-2-yl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3,6-dimethylpyrazin-2-yl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23563243
• LogD (pH = 7.4): -0.23505762
• Log P: -0.23505028
• 摩尔折射率: 84.5745 cm^3
• 极化性: 32.016754 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.91
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3