1-[1'-(5-propyl-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: 385940
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1sc(nn1)CCC)CC2
• Canonical SMILES: CCCc1nnc(s1)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC
• InChI: InChI=1S/C18H26N6OS/c1-3-5-14-21-22-17(26-14)23-10-7-18(8-11-23)16-13(19-12-20-16)6-9-24(18)15(25)4-2/h12H,3-11H2,1-2H3,(H,19,20)
• InChIKey: WYWVVWHEWDFJQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(5-propyl-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-propyl-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: 5-propionyl-1'-(5-propyl-1,3,4-thiadiazol-2-yl)-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): 0.95522845
• LogD (pH = 7.4): 1.397707
• Log P: 1.4098016
• 摩尔折射率: 103.6914 cm^3
• 极化性: 38.436653 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.96
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4