(1S,5R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 602101
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C17H24N4O2S/c1-11(2)6-7-21-13-5-4-12(15(21)22)8-20(9-13)16(23)14-10-24-17(18-3)19-14/h6,10,12-13H,4-5,7-9H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: SQJWLHGVIJWHMU-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.207952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5918173
• LogD (pH = 7.4): 1.5918252
• Log P: 1.5918254
• 摩尔折射率: 96.0962 cm^3
• 极化性: 35.583866 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.12
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4