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

• ChemBase编号: 423579
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)CCn3c(ncc3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H27N5O2/c1-2-19-23-10-12-24(19)11-8-20(27)26-14-16-6-7-17(26)15-25(13-16)21(28)18-5-3-4-9-22-18/h3-5,9-10,12,16-17H,2,6-8,11,13-15H2,1H3/t16-,17+/m0/s1
• InChIKey: FBBCQDPSUGSGHB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-(pyridin-2-ylcarbonyl)-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): -0.07006022
• LogD (pH = 7.4): 0.7269702
• Log P: 0.9239104
• 摩尔折射率: 105.661 cm^3
• 极化性: 40.464874 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.42
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5