N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-(1-methylpyrrolidin-2-yl)acetamide

• ChemBase编号: 426003
• 分子式: C13H22N4OS2
• 平均质量: 314.46998
• 单一同位素质量: 314.12350334
• SMILES: s1c(nnc1C)SCCCNC(=O)CC1N(CCC1)C
• Canonical SMILES: O=C(CC1CCCN1C)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C13H22N4OS2/c1-10-15-16-13(20-10)19-8-4-6-14-12(18)9-11-5-3-7-17(11)2/h11H,3-9H2,1-2H3,(H,14,18)
• InChIKey: GCCBKUNHZIIMHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.118201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.648044
• LogD (pH = 7.4): -1.4263717
• Log P: 0.75594413
• 摩尔折射率: 85.7099 cm^3
• 极化性: 32.535343 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.09
• LOG S: -2.42
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7