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

• ChemBase编号: 790763
• 分子式: C16H24N4O5S
• 平均质量: 384.45056
• 单一同位素质量: 384.14674089
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C16H24N4O5S/c1-11(2)9-19-10-16(7-13(19)21)3-5-20(6-4-16)26(24,25)12-8-17-15(23)18-14(12)22/h8,11H,3-7,9-10H2,1-2H3,(H2,17,18,22,23)
• InChIKey: KFDIQGQFEROTDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.256906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0609651
• LogD (pH = 7.4): -1.0668167
• Log P: -1.0608892
• 摩尔折射率: 94.2124 cm^3
• 极化性: 36.881508 Å^3
• 极化表面积: 115.89 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: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -3.98
• 极化表面积: 123.41 Å^2
• 可自由旋转的化学键: 3