1'-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 694447
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(Cc1cc3c(nsn3)cc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1ccc3c(c1)nsn3)nc[nH]2
• InChI: InChI=1S/C19H24N6S/c1-2-25-8-5-16-18(21-13-20-16)19(25)6-9-24(10-7-19)12-14-3-4-15-17(11-14)23-26-22-15/h3-4,11,13H,2,5-10,12H2,1H3,(H,20,21)
• InChIKey: BXDCWJDZVBXGAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6971916
• LogD (pH = 7.4): 1.0438383
• Log P: 2.088696
• 摩尔折射率: 105.6653 cm^3
• 极化性: 41.12724 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.37
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3