1-[(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)sulfonyl]-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 592810
• 分子式: C17H21N3O6S
• 平均质量: 395.43014
• 单一同位素质量: 395.11510641
• SMILES: S(=O)(=O)(N1CC(C(=O)O)(CCC1)CCC)c1cc2[nH]c(=O)c(=O)[nH]c2cc1
• Canonical SMILES: CCCC1(CCCN(C1)S(=O)(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C(=O)O
• InChI: InChI=1S/C17H21N3O6S/c1-2-6-17(16(23)24)7-3-8-20(10-17)27(25,26)11-4-5-12-13(9-11)19-15(22)14(21)18-12/h4-5,9H,2-3,6-8,10H2,1H3,(H,18,21)(H,19,22)(H,23,24)
• InChIKey: OOJGLJMTJDUXSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)sulfonyl]-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-(2,3-dioxo-1,4-dihydroquinoxalin-6-ylsulfonyl)-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)sulfonyl]-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5482275
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5861203
• LogD (pH = 7.4): -2.0024874
• Log P: 1.359159
• 摩尔折射率: 98.8174 cm^3
• 极化性: 37.48679 Å^3
• 极化表面积: 132.88 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: 6
• 质子供体: 3
• Log P: 0.91
• LOG S: -2.86
• 极化表面积: 140.4 Å^2
• 可自由旋转的化学键: 4