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

• ChemBase编号: 856408
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)Cn3ccc4c3cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C22H23N5O2/c28-21(15-25-10-7-17-3-1-2-4-20(17)25)27-13-16-5-6-18(27)14-26(12-16)22(29)19-11-23-8-9-24-19/h1-4,7-11,16,18H,5-6,12-15H2/t16-,18+/m0/s1
• InChIKey: NLEKQCYZWVUZCW-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-1-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(indol-1-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(1H-indol-1-ylacetyl)-3-(pyrazin-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): 0.86285645
• LogD (pH = 7.4): 0.8628567
• Log P: 0.8628567
• 摩尔折射率: 107.8688 cm^3
• 极化性: 42.494087 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -3.08
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3