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

• ChemBase编号: 607841
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(c(nn(c1)CCO)C)CN1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: OCCn1nc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)C
• InChI: InChI=1S/C18H26N6O/c1-14-16(12-24(21-14)6-7-25)11-22-9-15-2-3-17(22)13-23(10-15)18-8-19-4-5-20-18/h4-5,8,12,15,17,25H,2-3,6-7,9-11,13H2,1H3/t15-,17-/m1/s1
• InChIKey: KRDKWTXVQFGCJD-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4-{[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-methyl-4-{[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrazol-1-yl)ethanol
• 别名: 2-(3-methyl-4-{[(1R*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9183767
• LogD (pH = 7.4): -0.21626557
• Log P: 0.2512094
• 摩尔折射率: 108.7576 cm^3
• 极化性: 36.86684 Å^3
• 极化表面积: 70.31 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: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.25
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5