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

• ChemBase编号: 680733
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: N1(c2ncccn2)C[C@@H]2N(Cc3c(n4nccc4)cccc3)C[C@H](C1)CC2
• Canonical SMILES: c1cnc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C21H24N6/c1-2-6-20(27-12-4-11-24-27)18(5-1)15-25-13-17-7-8-19(25)16-26(14-17)21-22-9-3-10-23-21/h1-6,9-12,17,19H,7-8,13-16H2/t17-,19-/m1/s1
• InChIKey: WCHJZJXXUHSCKF-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{[2-(pyrazol-1-yl)phenyl]methyl}-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[2-(1H-pyrazol-1-yl)benzyl]-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): 0.9177005
• LogD (pH = 7.4): 2.6125288
• Log P: 3.0640626
• 摩尔折射率: 107.9427 cm^3
• 极化性: 41.160984 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 3.15
• LOG S: -3.51
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4