1-cyclopentyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 708524
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nnc(s1)CC)C1CCCC1
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C15H22N4O2S/c1-2-12-17-18-13(22-12)8-16-15(21)10-7-14(20)19(9-10)11-5-3-4-6-11/h10-11H,2-9H2,1H3,(H,16,21)
• InChIKey: WZZXIPDKVLQZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.058825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19043833
• LogD (pH = 7.4): 0.19043942
• Log P: 0.19044028
• 摩尔折射率: 84.711 cm^3
• 极化性: 32.14272 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.33
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5