6-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}sulfonyl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 768017
• 分子式: C17H18N4O4S
• 平均质量: 374.41422
• 单一同位素质量: 374.10487608
• SMILES: S(=O)(=O)(N1C(c2n(CC1)ccc2)CC)c1cc2[nH]c(=O)c(=O)[nH]c2cc1
• Canonical SMILES: CCC1c2cccn2CCN1S(=O)(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C17H18N4O4S/c1-2-14-15-4-3-7-20(15)8-9-21(14)26(24,25)11-5-6-12-13(10-11)19-17(23)16(22)18-12/h3-7,10,14H,2,8-9H2,1H3,(H,18,22)(H,19,23)
• InChIKey: MQYWOMVHIXBRRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}sulfonyl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl}-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)sulfonyl]-1,4-dihydro-2,3-quinoxalinedione

理论计算性质

JChem

• Acid pKa: 9.923428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4005806
• LogD (pH = 7.4): 1.3993617
• Log P: 1.4005963
• 摩尔折射率: 98.0059 cm^3
• 极化性: 36.807816 Å^3
• 极化表面积: 100.51 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: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.51
• 极化表面积: 108.03 Å^2
• 可自由旋转的化学键: 2