(2R,5R)-1-(dimethyl-1,3-thiazole-4-carbonyl)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine

• ChemBase编号: 848104
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: c1(C(=O)N2C[C@H](N(C[C@H]2C)CC=C)C)nc(sc1C)C
• Canonical SMILES: C[C@@H]1CN(CC=C)[C@@H](CN1C(=O)c1nc(sc1C)C)C
• InChI: InChI=1S/C15H23N3OS/c1-6-7-17-8-11(3)18(9-10(17)2)15(19)14-12(4)20-13(5)16-14/h6,10-11H,1,7-9H2,2-5H3/t10-,11-/m1/s1
• InChIKey: AVVTWVWFVVKPNW-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5R)-1-(dimethyl-1,3-thiazole-4-carbonyl)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine
• IUPAC传统名: (2R,5R)-1-(dimethyl-1,3-thiazole-4-carbonyl)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine
• 别名: (2R*,5R*)-1-allyl-4-[(2,5-dimethyl-1,3-thiazol-4-yl)carbonyl]-2,5-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1355448
• LogD (pH = 7.4): 2.3897173
• Log P: 2.4963264
• 摩尔折射率: 83.3136 cm^3
• 极化性: 31.606695 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.6
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3