9-(2-hydroxyacetyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 332918
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CO)CC2)Cc1ncc(nc1)C
• Canonical SMILES: OCC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C17H24N4O3/c1-13-8-19-14(9-18-13)10-21-12-17(3-2-15(21)23)4-6-20(7-5-17)16(24)11-22/h8-9,22H,2-7,10-12H2,1H3
• InChIKey: BHOHBFNVGPTMPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxyacetyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-hydroxyacetyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-glycoloyl-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.632836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0136857
• LogD (pH = 7.4): -2.013671
• Log P: -2.0136707
• 摩尔折射率: 87.4917 cm^3
• 极化性: 34.028088 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: -1.26
• LOG S: -1.86
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3