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

• ChemBase编号: 434375
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1(nc2c(n1CC)cccc2)CN1[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CCn1c(CN2C[C@H]3CC[C@@H]2CN(C3)C)nc2c1cccc2
• InChI: InChI=1S/C18H26N4/c1-3-22-17-7-5-4-6-16(17)19-18(22)13-21-11-14-8-9-15(21)12-20(2)10-14/h4-7,14-15H,3,8-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: WAIPSXMCHIGVOX-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2812881
• LogD (pH = 7.4): 0.12587775
• Log P: 2.271757
• 摩尔折射率: 90.355 cm^3
• 极化性: 36.47589 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.12
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3