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

• ChemBase编号: 212727
• 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)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)c1cc2c(n1C)ccc(c2)Cl)C
• InChI: InChI=1S/C21H26ClN3O4/c1-12(2)9-15(20(27)25-8-4-5-17(25)21(28)29)23-19(26)18-11-13-10-14(22)6-7-16(13)24(18)3/h6-7,10-12,15,17H,4-5,8-9H2,1-3H3,(H,23,26)(H,28,29)/t15-,17-/m0/s1
• InChIKey: OPHAWRYOHOYBLZ-RDJZCZTQSA-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-methylpentanoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[(2S)-2-[(5-chloro-1-methylindol-2-yl)formamido]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164268637
• PubChem CID: 11870976

理论计算性质

• Acid pKa: 3.8796887
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3057698
• LogD (pH = 7.4): -0.29291713
• Log P: 2.9310503
• 摩尔折射率: 109.9372 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