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

• ChemBase编号: 821917
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)Cc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C18H26N4O4/c1-12(2)10-22-11-18(8-15(22)24)3-5-21(6-4-18)14(23)7-13-9-19-17(26)20-16(13)25/h9,12H,3-8,10-11H2,1-2H3,(H2,19,20,25,26)
• InChIKey: LJQPGEPZSWBDRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.673494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0107558
• LogD (pH = 7.4): -1.0130073
• Log P: -1.0107262
• 摩尔折射率: 94.5137 cm^3
• 极化性: 36.378063 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.49
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 4