(1S,6R)-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 580973
• 分子式: C12H18N4O2S
• 平均质量: 282.36192
• 单一同位素质量: 282.11504684
• SMILES: n1c(onc1CSC)CN1C(=O)C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: CSCc1nc(on1)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C12H18N4O2S/c1-19-7-10-14-11(18-15-10)6-16-5-9-3-2-8(13-9)4-12(16)17/h8-9,13H,2-7H2,1H3/t8-,9+/m1/s1
• InChIKey: FBPXTNXXLMPCEF-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0821211
• LogD (pH = 7.4): -2.394573
• Log P: 0.26496172
• 摩尔折射率: 73.6657 cm^3
• 极化性: 28.250633 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 0.15
• LOG S: -2.7
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4