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

• ChemBase编号: 532050
• 分子式: C18H18FN3O2S
• 平均质量: 359.4178232
• 单一同位素质量: 359.11037605
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ccc(cc3)F)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H18FN3O2S/c19-14-4-1-12(2-5-14)17(23)21-7-13-3-6-16(9-21)22(18(13)24)8-15-10-25-11-20-15/h1-2,4-5,10-11,13,16H,3,6-9H2/t13-,16+/m0/s1
• InChIKey: HHTPYUVXAKUOEO-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-fluorobenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-fluorobenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-fluorobenzoyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.636204
• LogD (pH = 7.4): 1.6363459
• Log P: 1.6363478
• 摩尔折射率: 91.9897 cm^3
• 极化性: 34.769142 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.38
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3