2-{[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 696657
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(nc2c([nH]1)cccc2)CN1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H26N6/c1-14-19(22-13-21-14)11-25-8-15-6-7-16(10-25)26(9-15)12-20-23-17-4-2-3-5-18(17)24-20/h2-5,13,15-16H,6-12H2,1H3,(H,21,22)(H,23,24)/t15-,16+/m0/s1
• InChIKey: UZFYDKLIRSRNMZ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.479117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8000412
• LogD (pH = 7.4): 0.68443274
• Log P: 1.3486474
• 摩尔折射率: 102.7461 cm^3
• 极化性: 41.01103 Å^3
• 极化表面积: 63.84 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: 2
• Log P: 1.71
• LOG S: -2.21
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4