5-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 774315
• 分子式: C17H24N4O5
• 平均质量: 364.39626
• 单一同位素质量: 364.17466989
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H24N4O5/c1-26-8-2-5-21-11-17(9-13(21)22)3-6-20(7-4-17)15(24)12-10-18-16(25)19-14(12)23/h10H,2-9,11H2,1H3,(H2,18,19,23,25)
• InChIKey: VUMPERCIRHERIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.973793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1748242
• LogD (pH = 7.4): -2.1859832
• Log P: -2.1746795
• 摩尔折射率: 92.1292 cm^3
• 极化性: 35.291595 Å^3
• 极化表面积: 108.05 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: 2
• Log P: -1.4
• LOG S: -1.97
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 5