2-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 458006
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2nc(nc(c2)O)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1cc(O)nc(n1)C
• InChI: InChI=1S/C17H26N4O3/c1-13-18-14(10-15(22)19-13)11-20-7-5-17(12-20)4-3-6-21(16(17)23)8-9-24-2/h10H,3-9,11-12H2,1-2H3,(H,18,19,22)
• InChIKey: GAQASFFAOPIPJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.960364
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1420261
• LogD (pH = 7.4): 0.5095381
• Log P: 0.8788693
• 摩尔折射率: 91.318 cm^3
• 极化性: 35.008045 Å^3
• 极化表面积: 78.79 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: -1.17
• LOG S: -1.95
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5