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

• ChemBase编号: 407457
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC(C)C)CC2)c(nns1)C
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1snnc1C)nc[nH]2)C
• InChI: InChI=1S/C18H26N6OS/c1-12(2)10-24-7-4-14-16(20-11-19-14)18(24)5-8-23(9-6-18)17(25)15-13(3)21-22-26-15/h11-12H,4-10H2,1-3H3,(H,19,20)
• InChIKey: MCFDQTYVGJLRAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-5-(2-methylpropyl)-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-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-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): -1.3781509
• LogD (pH = 7.4): 0.1871417
• Log P: 1.041705
• 摩尔折射率: 103.1812 cm^3
• 极化性: 38.565186 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: 1.05
• LOG S: -2.82
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3