(1S,5R)-6-(1-phenyl-1H-pyrazole-4-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 759615
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(C(=O)N2[C@H]3CN(c4ncccn4)C[C@@H](C2)CC3)cn(nc1)c1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H22N6O/c28-20(17-11-24-27(14-17)18-5-2-1-3-6-18)26-13-16-7-8-19(26)15-25(12-16)21-22-9-4-10-23-21/h1-6,9-11,14,16,19H,7-8,12-13,15H2/t16-,19+/m0/s1
• InChIKey: MHMCRVMNIBSVLY-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-phenyl-1H-pyrazole-4-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-phenylpyrazole-4-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-3-(2-pyrimidinyl)-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): 2.4184988
• LogD (pH = 7.4): 2.4206312
• Log P: 2.4206583
• 摩尔折射率: 108.2718 cm^3
• 极化性: 40.6201 Å^3
• 极化表面积: 67.15 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: 2.2
• LOG S: -3.81
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3