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

• ChemBase编号: 636609
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1c(noc1CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)C
• InChI: InChI=1S/C20H28N4O/c1-15(2)20-21-19(25-22-20)14-24-12-17-8-9-18(24)13-23(11-17)10-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: UASJGFGYUFECQE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-[(3-isopropyl-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): 0.88355577
• LogD (pH = 7.4): 2.778718
• Log P: 3.7104256
• 摩尔折射率: 100.8537 cm^3
• 极化性: 38.64232 Å^3
• 极化表面积: 45.4 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: 2.83
• LOG S: -3.09
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5