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

• ChemBase编号: 839544
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(onc1CCOC)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: COCCc1noc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C19H27N5O2/c1-25-9-7-18-21-19(26-22-18)14-23-10-15-5-6-17(13-23)24(11-15)12-16-4-2-3-8-20-16/h2-4,8,15,17H,5-7,9-14H2,1H3/t15-,17+/m0/s1
• InChIKey: NNFKUOGDYAJWGU-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(2-pyridinylmethyl)-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): -0.84174377
• LogD (pH = 7.4): 0.9530463
• Log P: 1.411348
• 摩尔折射率: 100.126 cm^3
• 极化性: 38.443314 Å^3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.47
• LOG S: 0.1
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 7