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

• ChemBase编号: 432440
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)CSc2oc(nn2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)CSc1nnc(o1)C
• InChI: InChI=1S/C19H24N4O2S/c1-14-20-21-19(25-14)26-13-18(24)23-11-16-7-8-17(23)12-22(10-16)9-15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3/t16-,17+/m0/s1
• InChIKey: KMWYAXBYIQUUMF-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.66283
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4155186
• LogD (pH = 7.4): 0.35346586
• Log P: 1.3389552
• 摩尔折射率: 103.9884 cm^3
• 极化性: 39.582024 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: 1.8
• LOG S: -3.45
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5