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

• ChemBase编号: 571574
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: N1(c2ncccn2)C[C@@H]2N(Cc3nc(no3)CCOC)C[C@H](C1)CC2
• Canonical SMILES: COCCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C17H24N6O2/c1-24-8-5-15-20-16(25-21-15)12-22-9-13-3-4-14(22)11-23(10-13)17-18-6-2-7-19-17/h2,6-7,13-14H,3-5,8-12H2,1H3/t13-,14-/m1/s1
• InChIKey: QERIAEKIPZFVLO-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.13383767
• LogD (pH = 7.4): 1.3213915
• Log P: 1.4098592
• 摩尔折射率: 95.3013 cm^3
• 极化性: 35.364986 Å^3
• 极化表面积: 80.41 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: 7
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.1
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 6