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

• ChemBase编号: 401871
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1sc(cc1)CC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(s1)CC)nc[nH]2
• InChI: InChI=1S/C20H26N4O2S/c1-3-14-5-6-16(27-14)19(26)23-11-8-20(9-12-23)18-15(21-13-22-18)7-10-24(20)17(25)4-2/h5-6,13H,3-4,7-12H2,1-2H3,(H,21,22)
• InChIKey: KETRIHLLKDJQCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(5-ethylthiophene-2-carbonyl)-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-ethylthiophene-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-[(5-ethyl-2-thienyl)carbonyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4210408
• LogD (pH = 7.4): 1.8635013
• Log P: 1.8755957
• 摩尔折射率: 106.1317 cm^3
• 极化性: 40.038277 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.72
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3