6,6-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 821690
• 分子式: C13H20N4O2S3
• 平均质量: 360.5185
• 单一同位素质量: 360.0748389
• SMILES: N1C(=O)C(SCC1C(=O)NCCCSc1sc(nn1)C)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C13H20N4O2S3/c1-8-16-17-12(22-8)20-6-4-5-14-10(18)9-7-21-13(2,3)11(19)15-9/h9H,4-7H2,1-3H3,(H,14,18)(H,15,19)
• InChIKey: GJWLSIDEQFWIQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: 6,6-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-oxothiomorpholine-3-carboxamide
• 别名: 6,6-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.337206
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45242772
• LogD (pH = 7.4): 0.4519914
• Log P: 0.4524358
• 摩尔折射率: 92.8407 cm^3
• 极化性: 35.351868 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.79
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6