(1S,5R)-3-benzoyl-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 367258
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccccc4)C[C@@H](C2)CC3)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C19H22N4O2S/c1-2-16-17(26-21-20-16)19(25)23-11-13-8-9-15(23)12-22(10-13)18(24)14-6-4-3-5-7-14/h3-7,13,15H,2,8-12H2,1H3/t13-,15+/m0/s1
• InChIKey: FQPJJOUOXVVJCS-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzoyl-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzoyl-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzoyl-6-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3225954
• LogD (pH = 7.4): 2.3225958
• Log P: 2.3225958
• 摩尔折射率: 101.0435 cm^3
• 极化性: 37.618446 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.59
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3