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

• ChemBase编号: 339482
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3nc(no3)CCOC)C[C@H](C1)CC2
• Canonical SMILES: COCCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C19H25N5O3/c1-26-9-7-17-21-18(27-22-17)13-23-10-14-5-6-15(23)12-24(11-14)19(25)16-4-2-3-8-20-16/h2-4,8,14-15H,5-7,9-13H2,1H3/t14-,15-/m1/s1
• InChIKey: QSMBHIMPMZGQHR-HUUCEWRRSA-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-(pyridine-2-carbonyl)-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-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.20170166
• LogD (pH = 7.4): 0.9313176
• Log P: 0.9562161
• 摩尔折射率: 100.6053 cm^3
• 极化性: 37.96211 Å^3
• 极化表面积: 84.59 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: 0.13
• LOG S: -3.33
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6