ethyl (1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

• ChemBase编号: 526042
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)OCC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCOC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C14H19N3O3S/c1-2-20-14(19)16-5-10-3-4-12(7-16)17(13(10)18)6-11-8-21-9-15-11/h8-10,12H,2-7H2,1H3/t10-,12+/m0/s1
• InChIKey: LDNIFOCUXHQENJ-CMPLNLGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6154269
• LogD (pH = 7.4): 0.61556864
• Log P: 0.6155704
• 摩尔折射率: 77.475 cm^3
• 极化性: 30.117632 Å^3
• 极化表面积: 62.74 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: 0.52
• LOG S: -1.9
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4