2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one

• ChemBase编号: 605984
• 分子式: C15H20N4OS2
• 平均质量: 336.4755
• 单一同位素质量: 336.10785328
• SMILES: s1c(nnc1N)SCC(=O)N1[C@@H](C=CC[C@H]1CC=C)CC=C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CSc1nnc(s1)N)CC=C
• InChI: InChI=1S/C15H20N4OS2/c1-3-6-11-8-5-9-12(7-4-2)19(11)13(20)10-21-15-18-17-14(16)22-15/h3-5,8,11-12H,1-2,6-7,9-10H2,(H2,16,17)/t11-,12-/m1/s1
• InChIKey: WWIKRXXDFGKZLL-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• 别名: 5-({2-[(2R*,6R*)-2,6-diallyl-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}thio)-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.450409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5268486
• LogD (pH = 7.4): 2.52685
• Log P: 2.5268502
• 摩尔折射率: 95.9233 cm^3
• 极化性: 35.165363 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.39
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 7