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

• ChemBase编号: 442033
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: N1(C(=O)CSc2oc(nn2)C)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CSc1nnc(o1)C
• InChI: InChI=1S/C15H24N4O2S/c1-3-6-18-7-12-4-5-13(18)9-19(8-12)14(20)10-22-15-17-16-11(2)21-15/h12-13H,3-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: FXJVDNNPVSOQIF-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.694202
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4446783
• LogD (pH = 7.4): -0.7089267
• Log P: 0.4938124
• 摩尔折射率: 88.6484 cm^3
• 极化性: 33.69838 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.74
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5