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

• ChemBase编号: 864795
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCOc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)CCOc1ccccc1
• InChI: InChI=1S/C21H24N4O3/c26-20(8-11-28-18-4-2-1-3-5-18)25-14-16-6-7-17(25)15-24(13-16)21(27)19-12-22-9-10-23-19/h1-5,9-10,12,16-17H,6-8,11,13-15H2/t16-,17+/m0/s1
• InChIKey: QLXHJUOEEUVWEK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-phenoxy-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-(3-phenoxypropanoyl)-3-(pyrazin-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): 0.61975974
• LogD (pH = 7.4): 0.6197601
• Log P: 0.6197601
• 摩尔折射率: 103.0482 cm^3
• 极化性: 39.836246 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.73
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5