(1S,5R)-3-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 445622
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1nc2n(c1)ccs2)C
• InChI: InChI=1S/C18H22N4O2S/c1-12(2)5-6-22-14-4-3-13(16(22)23)9-21(10-14)17(24)15-11-20-7-8-25-18(20)19-15/h5,7-8,11,13-14H,3-4,6,9-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: OTZSLFWRDSTNJX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5959774
• LogD (pH = 7.4): 1.5960089
• Log P: 1.5960094
• 摩尔折射率: 108.6751 cm^3
• 极化性: 36.47 Å^3

Provided by Chembridge

• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.01