1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 758910
• 分子式: C13H17N3O4
• 平均质量: 279.29178
• 单一同位素质量: 279.12190604
• SMILES: n1c(noc1C1CCCC1)CN1C(=O)CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C13H17N3O4/c17-11-5-9(13(18)19)6-16(11)7-10-14-12(20-15-10)8-3-1-2-4-8/h8-9H,1-7H2,(H,18,19)
• InChIKey: NPOQLYPFBKWXKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.752326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8842332
• LogD (pH = 7.4): -2.452507
• Log P: 0.86495167
• 摩尔折射率: 69.0218 cm^3
• 极化性: 26.053158 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.73
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4