1-[(2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid

• ChemBase编号: 279713
• 分子式: C15H17N3O6S
• 平均质量: 367.37698
• 单一同位素质量: 367.08380628
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)c1cc2NC(=O)CC(=O)Nc2cc1
• Canonical SMILES: O=C1CC(=O)Nc2c(N1)cc(cc2)S(=O)(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C15H17N3O6S/c19-13-7-14(20)17-12-6-10(3-4-11(12)16-13)25(23,24)18-5-1-2-9(8-18)15(21)22/h3-4,6,9H,1-2,5,7-8H2,(H,16,19)(H,17,20)(H,21,22)
• InChIKey: KIBGXULSYGWVTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-(2,4-dioxo-3,5-dihydro-1H-1,5-benzodiazepin-7-ylsulfonyl)piperidine-3-carboxylic acid
• 别名: 1-[(2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid

登记号

• MDL号: MFCD08444807
• PubChem SID: 164335623
• PubChem CID: 16228243

理论计算性质

• Acid pKa: 2.9410417
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.559475
• LogD (pH = 7.4): -6.7257576
• Log P: -0.15335828
• 摩尔折射率: 89.6636 cm^3
• 极化性: 33.848152 Å^3
• 极化表面积: 132.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.299

产品相关信息

• 纯度: 95%