6-{[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 790817
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)Cc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H26N4O4/c1-25-8-2-5-21-12-17(10-15(21)23)3-6-20(7-4-17)11-13-9-14(22)19-16(24)18-13/h9H,2-8,10-12H2,1H3,(H2,18,19,22,24)
• InChIKey: STYQNUUVJHXBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]methyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.692969
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5783064
• LogD (pH = 7.4): -1.9239979
• Log P: -1.5384228
• 摩尔折射率: 93.5289 cm^3
• 极化性: 35.530815 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.21
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 6