(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 733849
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(onc3C)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C17H22N4O2S/c1-11-16(12(2)23-19-11)8-20-5-13-3-4-15(7-20)21(17(13)22)6-14-9-24-10-18-14/h9-10,13,15H,3-8H2,1-2H3/t13-,15+/m0/s1
• InChIKey: HUORZYMRNYWVDN-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1975735
• LogD (pH = 7.4): 0.45555562
• Log P: 0.83252704
• 摩尔折射率: 92.6274 cm^3
• 极化性: 35.106266 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.27
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4