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

• ChemBase编号: 431381
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: N1(C(=O)CCn2c(ncc2)CC)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C19H26N6O/c1-2-17-22-8-10-23(17)9-5-19(26)25-13-15-3-4-16(25)14-24(12-15)18-11-20-6-7-21-18/h6-8,10-11,15-16H,2-5,9,12-14H2,1H3/t15-,16+/m0/s1
• InChIKey: YXILTMZZDHDBDW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-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-(pyrazin-2-yl)-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-(2-pyrazinyl)-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): -0.2691677
• LogD (pH = 7.4): 0.52795523
• Log P: 0.7248966
• 摩尔折射率: 99.7464 cm^3
• 极化性: 37.866962 Å^3
• 极化表面积: 67.15 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: 0.8
• LOG S: -2.47
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5