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

• ChemBase编号: 706684
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: C1CCC(CC1)c1n[nH]cc1CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C21H30N6/c1-2-4-17(5-3-1)21-18(10-24-25-21)14-26-12-16-6-7-19(26)15-27(13-16)20-11-22-8-9-23-20/h8-11,16-17,19H,1-7,12-15H2,(H,24,25)/t16-,19-/m1/s1
• InChIKey: WOHSPFZGYCDCQV-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.783292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83423716
• LogD (pH = 7.4): 2.5124745
• Log P: 2.9311376
• 摩尔折射率: 108.4515 cm^3
• 极化性: 41.11513 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.53
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4