(1S,5R)-3-(propane-1-sulfonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 625644
• 分子式: C14H21N3O3S2
• 平均质量: 343.46484
• 单一同位素质量: 343.10243355
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)Cc1ncsc1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C14H21N3O3S2/c1-2-5-22(19,20)16-6-11-3-4-13(8-16)17(14(11)18)7-12-9-21-10-15-12/h9-11,13H,2-8H2,1H3/t11-,13+/m0/s1
• InChIKey: UYKHXTNZVDTFHU-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(propane-1-sulfonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(propane-1-sulfonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(propylsulfonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16588616
• LogD (pH = 7.4): 0.16602792
• Log P: 0.16602972
• 摩尔折射率: 84.1002 cm^3
• 极化性: 33.53159 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.16
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4