1-(1H-indol-6-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 444309
• 分子式: C14H14N2O3
• 平均质量: 258.27256
• 单一同位素质量: 258.10044232
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cc2[nH]ccc2cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C14H14N2O3/c17-13-6-11(14(18)19)8-16(13)7-9-1-2-10-3-4-15-12(10)5-9/h1-5,11,15H,6-8H2,(H,18,19)
• InChIKey: SARKGADLQYFZER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indol-6-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-(1H-indol-6-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-(1H-indol-6-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3035655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.375253
• LogD (pH = 7.4): -2.114441
• Log P: 0.8459538
• 摩尔折射率: 68.9396 cm^3
• 极化性: 27.563982 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.26
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3