(2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 211761
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)O)CCSC)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1cc2c(n1C)c(OC)ccc2OC
• InChI: InChI=1S/C17H22N2O5S/c1-19-12(16(20)18-11(17(21)22)7-8-25-4)9-10-13(23-2)5-6-14(24-3)15(10)19/h5-6,9,11H,7-8H2,1-4H3,(H,18,20)(H,21,22)/t11-/m0/s1
• InChIKey: ZIRGEXFYDBRREA-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-[(4,7-dimethoxy-1-methylindol-2-yl)formamido]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164267671
• PubChem CID: 7069969

理论计算性质

• Acid pKa: 3.478499
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.33951226
• LogD (pH = 7.4): -1.7088643
• Log P: 1.6728348
• 摩尔折射率: 96.4874 cm^3
• 极化性: 37.978657 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 8
• 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