(1S,5R)-6-(2-ethoxyethyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 393837
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOCC)Cc1ncccc1
• Canonical SMILES: CCOCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C17H27N3O/c1-2-21-10-9-20-12-15-6-7-17(20)14-19(11-15)13-16-5-3-4-8-18-16/h3-5,8,15,17H,2,6-7,9-14H2,1H3/t15-,17+/m0/s1
• InChIKey: LYXXJPWCKRZMPA-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-ethoxyethyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-ethoxyethyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-ethoxyethyl)-3-(2-pyridinylmethyl)-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): -1.7636665
• LogD (pH = 7.4): -0.17073376
• Log P: 1.5054802
• 摩尔折射率: 85.5852 cm^3
• 极化性: 33.82236 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: 0.25
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6