(1R,5R)-6-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 686311
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: n1(ncc(c1)CN1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C22H26N6/c1-17-3-2-4-20(9-17)28-15-19(10-25-28)14-26-12-18-5-6-21(26)16-27(13-18)22-11-23-7-8-24-22/h2-4,7-11,15,18,21H,5-6,12-14,16H2,1H3/t18-,21-/m1/s1
• InChIKey: RJNYQHVCIAJAPB-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(2-pyrazinyl)-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): 0.8198592
• LogD (pH = 7.4): 2.5192008
• Log P: 2.981321
• 摩尔折射率: 112.3733 cm^3
• 极化性: 42.922478 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: 2.86
• LOG S: -3.37
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4