5-{[(3S)-3-ethylmorpholin-4-yl]sulfonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 753952
• 分子式: C10H15N3O5S
• 平均质量: 289.3082
• 单一同位素质量: 289.0732416
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C10H15N3O5S/c1-2-7-6-18-4-3-13(7)19(16,17)8-5-11-10(15)12-9(8)14/h5,7H,2-4,6H2,1H3,(H2,11,12,14,15)/t7-/m0/s1
• InChIKey: GRWNAWMAOYJAJG-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3S)-3-ethylmorpholin-4-yl]sulfonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(3S)-3-ethylmorpholin-4-ylsulfonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[(3S)-3-ethylmorpholin-4-yl]sulfonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.256784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0246453
• LogD (pH = 7.4): -1.0304992
• Log P: -1.0245701
• 摩尔折射率: 65.9244 cm^3
• 极化性: 26.111841 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.35
• LOG S: -2.52
• 极化表面积: 112.33 Å^2
• 可自由旋转的化学键: 2