(2S)-1-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 406485
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CCC[C@H]1C(=O)O)c([nH]2)C
• InChI: InChI=1S/C18H22N2O3/c1-10-7-11(2)17-14(8-10)13(12(3)19-17)9-16(21)20-6-4-5-15(20)18(22)23/h7-8,15,19H,4-6,9H2,1-3H3,(H,22,23)/t15-/m0/s1
• InChIKey: UXNWLXMMIJNKNT-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carboxylic acid
• 别名: 1-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-L-proline

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.9128149
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0789602
• LogD (pH = 7.4): -0.53461707
• Log P: 2.6723068
• 摩尔折射率: 88.6707 cm^3
• 极化性: 34.694603 Å^3
• 极化表面积: 73.4 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.46
• 极化表面积: 73.4 Å^2