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

• ChemBase编号: 528855
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(nc2c(n1C)cccc2)CN1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: Cn1c(CN2C[C@H]3CC[C@@H]2CN(C3)c2cnccn2)nc2c1cccc2
• InChI: InChI=1S/C20H24N6/c1-24-18-5-3-2-4-17(18)23-20(24)14-25-11-15-6-7-16(25)13-26(12-15)19-10-21-8-9-22-19/h2-5,8-10,15-16H,6-7,11-14H2,1H3/t15-,16-/m1/s1
• InChIKey: VWCZJWVOZZHKPH-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.54058504
• LogD (pH = 7.4): 1.8451779
• Log P: 1.965182
• 摩尔折射率: 102.1046 cm^3
• 极化性: 40.162895 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.35
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3