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

• ChemBase编号: 856399
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CCC)CC2)c(nns1)C
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1snnc1C)nc[nH]2
• InChI: InChI=1S/C17H24N6OS/c1-3-7-23-8-4-13-15(19-11-18-13)17(23)5-9-22(10-6-17)16(24)14-12(2)20-21-25-14/h11H,3-10H2,1-2H3,(H,18,19)
• InChIKey: IHQLTKCXMSXWSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4584522
• LogD (pH = 7.4): 0.067561686
• Log P: 0.67673224
• 摩尔折射率: 98.7096 cm^3
• 极化性: 36.732414 Å^3
• 极化表面积: 78.01 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: 0.7
• LOG S: -2.42
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3