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

• ChemBase编号: 634026
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCC(=O)c1ccccc1)Cc1ncsc1
• Canonical SMILES: O=C(c1ccccc1)CCCN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C21H25N3O2S/c25-20(16-5-2-1-3-6-16)7-4-10-23-11-17-8-9-19(13-23)24(21(17)26)12-18-14-27-15-22-18/h1-3,5-6,14-15,17,19H,4,7-13H2/t17-,19+/m0/s1
• InChIKey: JJPPBDWTGYTOJI-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.345129
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06768367
• LogD (pH = 7.4): 1.6535205
• Log P: 2.1704733
• 摩尔折射率: 106.1877 cm^3
• 极化性: 41.127537 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.29
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7