1-[1'-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 773849
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1sc(nn1)CC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1nnc(s1)CC)nc[nH]2
• InChI: InChI=1S/C17H24N6OS/c1-3-13-20-21-16(25-13)22-9-6-17(7-10-22)15-12(18-11-19-15)5-8-23(17)14(24)4-2/h11H,3-10H2,1-2H3,(H,18,19)
• InChIKey: GLDDVHMJUACFEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5106591
• LogD (pH = 7.4): 0.95313835
• Log P: 0.96523297
• 摩尔折射率: 99.0904 cm^3
• 极化性: 36.604355 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.4
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3