(1S,5R)-6-benzyl-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 336816
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1c(noc1CC(C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CC(Cc1onc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C21H30N4O/c1-16(2)10-21-22-20(23-26-21)15-24-11-18-8-9-19(14-24)25(13-18)12-17-6-4-3-5-7-17/h3-7,16,18-19H,8-15H2,1-2H3/t18-,19+/m0/s1
• InChIKey: JGIWSZOLTNSQTD-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[(5-isobutyl-1,2,4-oxadiazol-3-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): 1.3589784
• LogD (pH = 7.4): 3.1796157
• Log P: 3.901934
• 摩尔折射率: 105.4288 cm^3
• 极化性: 40.48613 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.65
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6