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

• ChemBase编号: 453458
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: C1(=O)N([C@@H]2CN(C(=O)Cc3nonc3C)C[C@H]1CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)C(=O)Cc1nonc1C
• InChI: InChI=1S/C13H18N4O3/c1-8-11(15-20-14-8)5-12(18)17-6-9-3-4-10(7-17)16(2)13(9)19/h9-10H,3-7H2,1-2H3/t9-,10+/m1/s1
• InChIKey: BVMZWLMVIAKMBY-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.88486093
• LogD (pH = 7.4): -0.8848609
• Log P: -0.8848609
• 摩尔折射率: 71.116 cm^3
• 极化性: 26.706297 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.86
• LOG S: -1.81
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 2