(1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 695537
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: C(=O)(c1c(onc1C)C)N1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1onc(c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1)C
• InChI: InChI=1S/C17H22N4O2S/c1-11-16(12(2)23-19-11)17(22)21-6-13-3-4-15(21)8-20(5-13)7-14-9-24-10-18-14/h9-10,13,15H,3-8H2,1-2H3/t13-,15+/m0/s1
• InChIKey: UUCNYQPZCFRDOO-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)carbonyl]-3-(1,3-thiazol-4-ylmethyl)-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): -0.108171955
• LogD (pH = 7.4): 0.80661166
• Log P: 0.8486586
• 摩尔折射率: 93.2833 cm^3
• 极化性: 34.907177 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.72
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3