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

• ChemBase编号: 337003
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: N1(c2nccnc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(Cn2nccc2)cc1
• Canonical SMILES: c1cnc(cn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C22H26N6/c1-8-25-28(11-1)16-19-4-2-18(3-5-19)13-26-14-20-6-7-21(26)17-27(15-20)22-12-23-9-10-24-22/h1-5,8-12,20-21H,6-7,13-17H2/t20-,21-/m1/s1
• InChIKey: XGRZLYXOFKBELH-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(pyrazin-2-yl)-6-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(pyrazin-2-yl)-6-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(2-pyrazinyl)-6-[4-(1H-pyrazol-1-ylmethyl)benzyl]-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): 0.20372498
• LogD (pH = 7.4): 1.9463817
• Log P: 2.5344143
• 摩尔折射率: 122.4864 cm^3
• 极化性: 42.233078 Å^3
• 极化表面积: 50.08 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: 2.07
• LOG S: -2.69
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5