5-{[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase编号: 473431
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1cc2c(nsn2)cc1
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H24N6S/c1-13-19(21-12-20-13)11-24-7-15-2-4-16(10-24)25(9-15)8-14-3-5-17-18(6-14)23-26-22-17/h3,5-6,12,15-16H,2,4,7-11H2,1H3,(H,20,21)/t15-,16+/m0/s1
• InChIKey: GEZWKLURXMOFBA-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2714593
• LogD (pH = 7.4): 1.3027357
• Log P: 2.1328518
• 摩尔折射率: 104.991 cm^3
• 极化性: 41.130795 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 1.41
• LOG S: -2.08
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4