2-(2-ethyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 656621
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)Cn3c(ncc3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1nccn1CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-2-18-22-9-10-23(18)14-19(26)25-12-15-6-7-16(25)13-24(11-15)20(27)17-5-3-4-8-21-17/h3-5,8-10,15-16H,2,6-7,11-14H2,1H3/t15-,16+/m0/s1
• InChIKey: RJYABXOOGGUUJE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-(2-pyridinylcarbonyl)-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): -0.29556394
• LogD (pH = 7.4): 0.51163894
• Log P: 0.6868977
• 摩尔折射率: 100.9616 cm^3
• 极化性: 38.627525 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.17
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4