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

• ChemBase编号: 599991
• 分子式: C17H24N4S
• 平均质量: 316.46426
• 单一同位素质量: 316.17216779
• SMILES: c12c(nsn1)ccc(c2)CN1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H24N4S/c1-2-7-21-11-14-3-5-15(21)12-20(10-14)9-13-4-6-16-17(8-13)19-22-18-16/h4,6,8,14-15H,2-3,5,7,9-12H2,1H3/t14-,15+/m0/s1
• InChIKey: QSKISODACGUCDS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC传统名: 5-{[(1S,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2,1,3-benzothiadiazole
• 别名: 5-{[(1S*,5R*)-6-propyl-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): -0.33095253
• LogD (pH = 7.4): 1.6961607
• Log P: 3.3548076
• 摩尔折射率: 92.2272 cm^3
• 极化性: 36.655178 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: 2.91
• LOG S: -2.98
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4