(1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-{thieno[3,2-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 832710
• 分子式: C17H17N5OS2
• 平均质量: 371.47978
• 单一同位素质量: 371.08745219
• SMILES: N1(C(=O)[C@@H]2CN(c3c4sccc4ncn3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)c1ncnc2c1scc2
• InChI: InChI=1S/C17H17N5OS2/c23-17-11-1-2-13(22(17)6-12-8-24-10-20-12)7-21(5-11)16-15-14(3-4-25-15)18-9-19-16/h3-4,8-11,13H,1-2,5-7H2/t11-,13+/m0/s1
• InChIKey: SVCRAJUVYLDHLK-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-{thieno[3,2-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-{thieno[3,2-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(1,3-thiazol-4-ylmethyl)-3-thieno[3,2-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Log P: 2.2365196
• 摩尔折射率: 97.276 cm^3
• 极化性: 37.73389 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2292514
• LogD (pH = 7.4): 2.2364273

Provided by Chembridge

• Log P: 1.65
• LOG S: -3.32
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0