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

• ChemBase编号: 589216
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: N1(C(=O)[C@@H]2CN(c3nccs3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)c1nccs1
• InChI: InChI=1S/C16H20N4O2S/c1-10-14(11(2)22-18-10)9-20-13-4-3-12(15(20)21)7-19(8-13)16-17-5-6-23-16/h5-6,12-13H,3-4,7-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: ROVJKYYDLVNTDP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(1,3-thiazol-2-yl)-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): 1.6001624
• LogD (pH = 7.4): 1.6019297
• Log P: 1.6019522
• 摩尔折射率: 88.5088 cm^3
• 极化性: 32.90064 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: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.05
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3