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

• ChemBase编号: 775876
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: N1(Cc2nc3c(nc2C)cccc3)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc2ccccc2nc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C21H25N5S/c1-15-21(24-20-5-3-2-4-19(20)23-15)12-26-9-16-6-7-18(26)11-25(8-16)10-17-13-27-14-22-17/h2-5,13-14,16,18H,6-12H2,1H3/t16-,18+/m0/s1
• InChIKey: GWPRLUKYKSOOEJ-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.19181032
• LogD (pH = 7.4): 1.888841
• Log P: 2.3352606
• 摩尔折射率: 107.2327 cm^3
• 极化性: 43.36398 Å^3
• 极化表面积: 45.15 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: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.1
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4