1'-(1,3-benzothiazole-6-carbonyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 561040
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1cc3scnc3cc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ccc3c(c1)scn3)nc[nH]2
• InChI: InChI=1S/C20H23N5OS/c1-2-25-8-5-16-18(22-12-21-16)20(25)6-9-24(10-7-20)19(26)14-3-4-15-17(11-14)27-13-23-15/h3-4,11-13H,2,5-10H2,1H3,(H,21,22)
• InChIKey: QKCGEPUAIYEXEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51607895
• LogD (pH = 7.4): 0.96368307
• Log P: 1.4418886
• 摩尔折射率: 106.5827 cm^3
• 极化性: 41.428074 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.77
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2