(2S)-1-[(2S)-2-[(5-chloro-1-methyl-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 213400
• 分子式: C20H24ClN3O4S
• 平均质量: 437.94026
• 单一同位素质量: 437.11760494
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)C)C(=O)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)c1cc2c(n1C)ccc(c2)Cl
• InChI: InChI=1S/C20H24ClN3O4S/c1-23-15-6-5-13(21)10-12(15)11-17(23)18(25)22-14(7-9-29-2)19(26)24-8-3-4-16(24)20(27)28/h5-6,10-11,14,16H,3-4,7-9H2,1-2H3,(H,22,25)(H,27,28)/t14-,16-/m0/s1
• InChIKey: XLJXBPKOEOCTPH-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(2S)-2-[(5-chloro-1-methyl-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[(2S)-2-[(5-chloro-1-methylindol-2-yl)formamido]-4-(methylsulfanyl)butanoyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164269310
• PubChem CID: 16405025

理论计算性质

• Acid pKa: 3.7895684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6160945
• LogD (pH = 7.4): -0.9387747
• Log P: 2.3283684
• 摩尔折射率: 113.3523 cm^3
• 极化性: 44.50868 Å^3
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds