N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 736030
• 分子式: C13H22N4OS2
• 平均质量: 314.46998
• 单一同位素质量: 314.12350334
• SMILES: s1c(nnc1C)SCC(=O)N(CC1(CN(CC1)C)C)C
• Canonical SMILES: CN1CCC(C1)(C)CN(C(=O)CSc1nnc(s1)C)C
• InChI: InChI=1S/C13H22N4OS2/c1-10-14-15-12(20-10)19-7-11(18)17(4)9-13(2)5-6-16(3)8-13/h5-9H2,1-4H3
• InChIKey: MRFOMDTWZMMRHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 18.787308
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5711155
• LogD (pH = 7.4): -0.9276792
• Log P: 0.5676292
• 摩尔折射率: 85.8221 cm^3
• 极化性: 32.53724 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 1.01
• LOG S: -2.36
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5