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

• ChemBase编号: 567178
• 分子式: C14H23N5O2S
• 平均质量: 325.42972
• 单一同位素质量: 325.157246
• SMILES: N1(C(=O)CC(C(=O)NCCc2nnc(s2)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCCc1nnc(s1)C)C
• InChI: InChI=1S/C14H23N5O2S/c1-10-16-17-12(22-10)4-5-15-14(21)11-8-13(20)19(9-11)7-6-18(2)3/h11H,4-9H2,1-3H3,(H,15,21)
• InChIKey: OSOAKUQKNYGOOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.090712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4638186
• LogD (pH = 7.4): -2.7085018
• Log P: -1.6091402
• 摩尔折射率: 86.3894 cm^3
• 极化性: 32.55525 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: -1.55
• LOG S: -1.56
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7