N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoacetamide

• ChemBase编号: 564954
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(sc(nn1)CC)NC(=O)C(=O)N1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)C(=O)Nc1nnc(s1)CC)C
• InChI: InChI=1S/C15H20N4O2S/c1-4-7-11-9-6-8-10(3)19(11)14(21)13(20)16-15-18-17-12(5-2)22-15/h4,6,8,10-11H,1,5,7,9H2,2-3H3,(H,16,18,20)/t10-,11-/m1/s1
• InChIKey: GGKITDYHAPIDHJ-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoacetamide
• IUPAC传统名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-2-oxoacetamide
• 别名: 2-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 9.6985445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2344344
• LogD (pH = 7.4): 2.2323918
• Log P: 2.2344615
• 摩尔折射率: 89.3149 cm^3
• 极化性: 32.36043 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.93
• LOG S: -3.19
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5