(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 387247
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1c(onc1CC)CN1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: CCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O/c1-2-20-22-21(26-23-20)14-25-12-15-7-8-18(25)13-24(11-15)19-9-16-5-3-4-6-17(16)10-19/h3-6,15,18-19H,2,7-14H2,1H3/t15-,18+/m0/s1
• InChIKey: NOYNIYBRHXZBHH-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.016550094
• LogD (pH = 7.4): 1.3393748
• Log P: 3.5406613
• 摩尔折射率: 104.014 cm^3
• 极化性: 39.599834 Å^3
• 极化表面积: 45.4 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: 3.27
• LOG S: -3.56
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4