(1R,5R)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 625850
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: N1(c2nccnc2)C[C@@H]2N(Cc3n[nH]c(c3)C(C)(C)C)C[C@H](C1)CC2
• Canonical SMILES: CC(c1[nH]nc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)(C)C
• InChI: InChI=1S/C19H28N6/c1-19(2,3)17-8-15(22-23-17)12-24-10-14-4-5-16(24)13-25(11-14)18-9-20-6-7-21-18/h6-9,14,16H,4-5,10-13H2,1-3H3,(H,22,23)/t14-,16-/m1/s1
• InChIKey: ZYSNMAIEPPLQKM-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.29
• LOG S: -2.63
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.5480088
• LogD (pH = 7.4): 2.0271785
• Log P: 2.2327945
• 摩尔折射率: 100.679 cm^3
• 极化性: 38.161755 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
• Acid pKa: 13.914933
• 质子受体: 5
• 质子供体: 1