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

• ChemBase编号: 618301
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(no1)COC)Cc1ncsc1
• Canonical SMILES: COCc1noc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H21N5O3S/c1-23-8-14-18-15(24-19-14)7-20-4-11-2-3-13(6-20)21(16(11)22)5-12-9-25-10-17-12/h9-11,13H,2-8H2,1H3/t11-,13+/m0/s1
• InChIKey: DNPKFOZIYQQNML-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.23348267
• LogD (pH = 7.4): 0.3672098
• Log P: 0.38408393
• 摩尔折射率: 92.4651 cm^3
• 极化性: 35.159245 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.17
• LOG S: -3.02
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6