(1S,5R)-3-{2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 644908
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: C1(=O)N([C@H]2CN(C(=O)CSc3oc(nn3)CC)C[C@@H]1CC2)C
• Canonical SMILES: CCc1nnc(o1)SCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C14H20N4O3S/c1-3-11-15-16-14(21-11)22-8-12(19)18-6-9-4-5-10(7-18)17(2)13(9)20/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
• InChIKey: ITPBKIPHRLECLM-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 18.68958
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34451818
• LogD (pH = 7.4): -0.34451807
• Log P: -0.34451807
• 摩尔折射率: 83.6759 cm^3
• 极化性: 31.61671 Å^3
• 极化表面积: 79.54 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: -0.14
• LOG S: -2.76
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4