6-{[(3S)-3-ethylmorpholin-4-yl]sulfonyl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 575759
• 分子式: C14H17N3O5S
• 平均质量: 339.36688
• 单一同位素质量: 339.08889166
• SMILES: S(=O)(=O)(N1[C@H](COCC1)CC)c1cc2[nH]c(=O)c(=O)[nH]c2cc1
• Canonical SMILES: CC[C@H]1COCCN1S(=O)(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C14H17N3O5S/c1-2-9-8-22-6-5-17(9)23(20,21)10-3-4-11-12(7-10)16-14(19)13(18)15-11/h3-4,7,9H,2,5-6,8H2,1H3,(H,15,18)(H,16,19)/t9-/m0/s1
• InChIKey: SZGJKRYNXRJWGK-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3S)-3-ethylmorpholin-4-yl]sulfonyl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-[(3S)-3-ethylmorpholin-4-ylsulfonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-{[(3S)-3-ethylmorpholin-4-yl]sulfonyl}-1,4-dihydroquinoxaline-2,3-dione

理论计算性质

JChem

• Acid pKa: 9.923644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40557072
• LogD (pH = 7.4): 0.40435243
• Log P: 0.40558627
• 摩尔折射率: 84.9038 cm^3
• 极化性: 32.113857 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: -0.17
• LOG S: -2.84
• 极化表面积: 112.33 Å^2
• 可自由旋转的化学键: 2