2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 697252
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: N1([C@H]2CN(c3ncccn3)C[C@@H](C1)CC2)C(=O)CSc1oc(nn1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)CSc1nnc(o1)C
• InChI: InChI=1S/C16H20N6O2S/c1-11-19-20-16(24-11)25-10-14(23)22-8-12-3-4-13(22)9-21(7-12)15-17-5-2-6-18-15/h2,5-6,12-13H,3-4,7-10H2,1H3/t12-,13+/m0/s1
• InChIKey: JXZFDNYLDCANRK-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.66267
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2587237
• LogD (pH = 7.4): 0.26085076
• Log P: 0.26087794
• 摩尔折射率: 96.4846 cm^3
• 极化性: 35.643135 Å^3
• 极化表面积: 88.25 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: 6
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.73
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 4