6-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 421956
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)c1cc(=O)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C18H24N4O4/c1-12(2)3-6-22-11-18(10-15(22)24)4-7-21(8-5-18)16(25)13-9-14(23)20-17(26)19-13/h3,9H,4-8,10-11H2,1-2H3,(H2,19,20,23,26)
• InChIKey: WWVAPPUQDWFOLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[2-(3-methyl-2-buten-1-yl)-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: 8.813904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7862435
• LogD (pH = 7.4): -0.80227387
• Log P: -0.7860342
• 摩尔折射率: 96.5695 cm^3
• 极化性: 36.12964 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.37
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 3