(1S,5R)-6-(2-ethoxypyridine-3-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 413077
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)c2c(nccc2)OCC)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: CCOc1ncccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H24N4O3/c1-2-28-19-17(6-5-11-23-19)20(26)25-13-15-8-9-16(25)14-24(12-15)21(27)18-7-3-4-10-22-18/h3-7,10-11,15-16H,2,8-9,12-14H2,1H3/t15-,16+/m0/s1
• InChIKey: QWSANOZKSQDRQB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-ethoxypyridine-3-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-ethoxypyridine-3-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-ethoxypyridin-3-yl)carbonyl]-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5135379
• LogD (pH = 7.4): 1.5136116
• Log P: 1.5136124
• 摩尔折射率: 104.5825 cm^3
• 极化性: 39.6233 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.55
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4