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

• ChemBase编号: 332341
• 分子式: C15H18F3N3O2S
• 平均质量: 361.3825296
• 单一同位素质量: 361.10718249
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCC(F)(F)F)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)CCC(F)(F)F
• InChI: InChI=1S/C15H18F3N3O2S/c16-15(17,18)4-3-13(22)20-5-10-1-2-12(7-20)21(14(10)23)6-11-8-24-9-19-11/h8-10,12H,1-7H2/t10-,12+/m0/s1
• InChIKey: LFWUIOQIBJWZGT-CMPLNLGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.97459364
• LogD (pH = 7.4): 0.9747356
• Log P: 0.9747374
• 摩尔折射率: 81.114 cm^3
• 极化性: 30.6929 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.31
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5