2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(propoxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 519102
• 分子式: C13H21N3O2S2
• 平均质量: 315.45474
• 单一同位素质量: 315.10751893
• SMILES: s1c(nnc1C)SCC(=O)N1CC(CC1)COCCC
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C13H21N3O2S2/c1-3-6-18-8-11-4-5-16(7-11)12(17)9-19-13-15-14-10(2)20-13/h11H,3-9H2,1-2H3
• InChIKey: PRNCQMHSCPVLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(propoxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(propoxymethyl)pyrrolidin-1-yl]ethanone
• 别名: 2-methyl-5-({2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}thio)-1,3,4-thiadiazole

理论计算性质

JChem

• Acid pKa: 18.755264
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8889857
• LogD (pH = 7.4): 0.88898796
• Log P: 0.88898796
• 摩尔折射率: 83.7762 cm^3
• 极化性: 31.73426 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.09
• LOG S: -2.88
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7