7-(2-methoxyethyl)-2-[2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 792686
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)Cc2c(=O)[nH]cnc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)Cc1cnc[nH]c1=O
• InChI: InChI=1S/C17H24N4O4/c1-25-8-7-20-5-2-3-17(16(20)24)4-6-21(11-17)14(22)9-13-10-18-12-19-15(13)23/h10,12H,2-9,11H2,1H3,(H,18,19,23)
• InChIKey: JQLBDMDVBUHJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-[2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-[2-(4-oxo-3H-pyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[(6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.377996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4926643
• LogD (pH = 7.4): -1.496587
• Log P: -1.4925622
• 摩尔折射率: 90.7547 cm^3
• 极化性: 34.75009 Å^3
• 极化表面积: 91.31 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: 5
• 质子供体: 1
• Log P: -1.22
• LOG S: -2.01
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 5