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

• ChemBase编号: 445749
• 分子式: C21H27N5S
• 平均质量: 381.53758
• 单一同位素质量: 381.19871689
• SMILES: c1(nc2c(n1CC)cccc2)CN1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: CCn1c(CN2C[C@H]3CC[C@@H]2CN(C3)Cc2cscn2)nc2c1cccc2
• InChI: InChI=1S/C21H27N5S/c1-2-26-20-6-4-3-5-19(20)23-21(26)13-25-10-16-7-8-18(25)12-24(9-16)11-17-14-27-15-22-17/h3-6,14-16,18H,2,7-13H2,1H3/t16-,18+/m0/s1
• InChIKey: BFWIWAXQROCYMQ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-{[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-ethyl-2-{[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,3-benzodiazole
• 别名: 1-ethyl-2-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-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): 0.61024386
• LogD (pH = 7.4): 2.330707
• Log P: 2.7364948
• 摩尔折射率: 109.6538 cm^3
• 极化性: 43.793125 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.47
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5