1-[5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(propylsulfanyl)ethan-1-one

• ChemBase编号: 645196
• 分子式: C20H32N4OS
• 平均质量: 376.55928
• 单一同位素质量: 376.22968266
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(C(=O)CSCCC)CC2
• Canonical SMILES: CCCSCC(=O)N1CCC2(CC1)N(CC=C(C)C)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H32N4OS/c1-4-13-26-14-18(25)23-11-7-20(8-12-23)19-17(21-15-22-19)6-10-24(20)9-5-16(2)3/h5,15H,4,6-14H2,1-3H3,(H,21,22)
• InChIKey: GSGOZABDUVDYQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(propylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[5-(3-methylbut-2-en-1-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(propylsulfanyl)ethanone
• 别名: 5-(3-methylbut-2-en-1-yl)-1'-[(propylthio)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07356992
• LogD (pH = 7.4): 1.4845247
• Log P: 1.8410534
• 摩尔折射率: 111.0131 cm^3
• 极化性: 42.46741 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.72
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6