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

• ChemBase编号: 789430
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: c1ccc(cc1)c1n[nH]cc1CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C21H24N6/c1-2-5-17(6-3-1)20-18(11-24-25-20)14-26-12-16-7-8-19(26)15-27(13-16)21-22-9-4-10-23-21/h1-6,9-11,16,19H,7-8,12-15H2,(H,24,25)/t16-,19-/m1/s1
• InChIKey: WAHSFVKXJIEDGO-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.475341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1812356
• LogD (pH = 7.4): 2.8721724
• Log P: 3.3155038
• 摩尔折射率: 108.0326 cm^3
• 极化性: 41.85338 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.6
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4