5-(2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 760701
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCC2(CN(C(=O)C2)CC)CC1)C
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H24N4O4/c1-3-20-11-17(9-14(20)23)4-6-21(7-5-17)13(22)8-12-10-18-16(25)19(2)15(12)24/h10H,3-9,11H2,1-2H3,(H,18,25)
• InChIKey: UFVFSEYZOMMLKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-[2-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]-3-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.558032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6745495
• LogD (pH = 7.4): -1.6748437
• Log P: -1.6745454
• 摩尔折射率: 90.4148 cm^3
• 极化性: 34.549824 Å^3
• 极化表面积: 90.03 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: 1
• Log P: 0.33
• LOG S: -3.33
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 3