(2S)-1-[(2S)-2-[(5-chloro-1-methyl-1H-indol-2-yl)formamido]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 211027
• 分子式: C21H26ClN3O4
• 平均质量: 419.90184
• 单一同位素质量: 419.16118401
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)C)C(=O)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)c1cc2c(n1C)ccc(c2)Cl)C
• InChI: InChI=1S/C21H26ClN3O4/c1-4-12(2)18(20(27)25-9-5-6-16(25)21(28)29)23-19(26)17-11-13-10-14(22)7-8-15(13)24(17)3/h7-8,10-12,16,18H,4-6,9H2,1-3H3,(H,23,26)(H,28,29)/t12?,16-,18-/m0/s1
• InChIKey: CJTXEFHQAZFYBT-YSAJCMGZSA-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]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[(2S)-2-[(5-chloro-1-methylindol-2-yl)formamido]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164266937
• PubChem CID: 16403616

理论计算性质

• Acid pKa: 3.8796859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3837187
• LogD (pH = 7.4): -0.21496588
• Log P: 3.009004
• 摩尔折射率: 109.8602 cm^3
• 极化性: 43.278038 Å^3
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 6
• 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