methyl (2S)-4-(methylsulfanyl)-2-{2-[4-oxo-3-(propan-2-yl)-3,4-dihydrophthalazin-1-yl]acetamido}butanoate

• ChemBase编号: 225675
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: n1(nc(c2c(c1=O)cccc2)CC(=O)N[C@H](C(=O)OC)CCSC)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)Cc1nn(C(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C19H25N3O4S/c1-12(2)22-18(24)14-8-6-5-7-13(14)16(21-22)11-17(23)20-15(9-10-27-4)19(25)26-3/h5-8,12,15H,9-11H2,1-4H3,(H,20,23)/t15-/m0/s1
• InChIKey: QNFJJLVWQARXHY-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-4-(methylsulfanyl)-2-{2-[4-oxo-3-(propan-2-yl)-3,4-dihydrophthalazin-1-yl]acetamido}butanoate
• IUPAC传统名: methyl (2S)-2-[2-(3-isopropyl-4-oxophthalazin-1-yl)acetamido]-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164281585
• PubChem CID: 71753454

理论计算性质

• Acid pKa: 11.944896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9851248
• LogD (pH = 7.4): 1.9851135
• Log P: 1.9851251
• 摩尔折射率: 105.5597 cm^3
• 极化性: 40.318287 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds