5-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase编号: 528628
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: c12c(nsn1)ccc(c2)CN1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C19H26N4S/c1-14(2)7-8-23-12-16-3-5-17(23)13-22(11-16)10-15-4-6-18-19(9-15)21-24-20-18/h4,6-7,9,16-17H,3,5,8,10-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: RYZGVMZMSYWKAB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC传统名: 5-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2,1,3-benzothiadiazole
• 别名: 5-{[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2,1,3-benzothiadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5568378
• LogD (pH = 7.4): 2.6844225
• Log P: 3.8367236
• 摩尔折射率: 102.0728 cm^3
• 极化性: 40.108852 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 3.68
• LOG S: -3.83
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4