2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 740622
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c1(nc(cs1)C(=O)N)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1scc(n1)C(=O)N
• InChI: InChI=1S/C14H20N4O2S/c1-2-5-18-10-4-3-9(13(18)20)6-17(7-10)14-16-11(8-21-14)12(15)19/h8-10H,2-7H2,1H3,(H2,15,19)/t9-,10+/m0/s1
• InChIKey: AVXJBXRABSAVNN-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(1S*,5R*)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.214676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2978218
• LogD (pH = 7.4): 1.2978232
• Log P: 1.2978232
• 摩尔折射率: 80.692 cm^3
• 极化性: 30.343258 Å^3
• 极化表面积: 79.53 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: -0.4
• LOG S: -2.42
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4