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

• ChemBase编号: 794095
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)OCc1ccccc1
• InChI: InChI=1S/C19H21N3O3S/c23-18-15-6-7-17(22(18)9-16-12-26-13-20-16)10-21(8-15)19(24)25-11-14-4-2-1-3-5-14/h1-5,12-13,15,17H,6-11H2/t15-,17+/m0/s1
• InChIKey: CKZVREPHESUEJT-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
• IUPAC传统名: benzyl (1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
• 别名: benzyl (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): 1.9830921
• LogD (pH = 7.4): 1.9832338
• Log P: 1.9832356
• 摩尔折射率: 97.339 cm^3
• 极化性: 37.80196 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.47
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5