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

• ChemBase编号: 662779
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(nc2c(n1CC)cccc2)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C20H30N4O/c1-3-24-19-7-5-4-6-18(19)21-20(24)15-22-12-16-8-9-17(14-22)23(13-16)10-11-25-2/h4-7,16-17H,3,8-15H2,1-2H3/t16-,17+/m0/s1
• InChIKey: OSDFEFXPIYGOLP-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0511609
• LogD (pH = 7.4): 0.59065217
• Log P: 2.2247815
• 摩尔折射率: 101.3985 cm^3
• 极化性: 40.82334 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.22
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6