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

• ChemBase编号: 566715
• 分子式: C10H13N3O4S
• 平均质量: 271.29292
• 单一同位素质量: 271.06267691
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1nc(on1)CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C10H13N3O4S/c1-18-5-7-11-8(17-12-7)4-13-3-6(10(15)16)2-9(13)14/h6H,2-5H2,1H3,(H,15,16)
• InChIKey: WAJRJMQVTIQJCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.829624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8133717
• LogD (pH = 7.4): -3.4186308
• Log P: -0.138999
• 摩尔折射率: 64.9008 cm^3
• 极化性: 24.440027 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.02
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5