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

• ChemBase编号: 467537
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: n1(ncc(c1)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1ncc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C23H27N5/c1-2-4-22(5-3-1)28-17-21(12-25-28)16-27-15-20-6-7-23(27)18-26(14-20)13-19-8-10-24-11-9-19/h1-5,8-12,17,20,23H,6-7,13-16,18H2/t20-,23+/m0/s1
• InChIKey: PIYISRCQBLVYJJ-NZQKXSOJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1-phenylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-(4-pyridinylmethyl)-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): -0.12637916
• LogD (pH = 7.4): 1.9231392
• Log P: 2.9244676
• 摩尔折射率: 113.2896 cm^3
• 极化性: 44.314285 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -1.3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5