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

• ChemBase编号: 731967
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1cc3c(nsn3)cc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1ccc3c(c1)nsn3)nc[nH]2
• InChI: InChI=1S/C18H22N6S/c1-23-7-4-15-17(20-12-19-15)18(23)5-8-24(9-6-18)11-13-2-3-14-16(10-13)22-25-21-14/h2-3,10,12H,4-9,11H2,1H3,(H,19,20)
• InChIKey: WAQMNUJWGVVNAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2413995
• LogD (pH = 7.4): 0.59474355
• Log P: 1.731888
• 摩尔折射率: 100.9167 cm^3
• 极化性: 39.284393 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.82
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 2