1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(propylsulfanyl)ethan-1-one

• ChemBase编号: 526339
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)CSCCC)CC2
• Canonical SMILES: CCCSCC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C17H26N4O2S/c1-3-10-24-11-15(23)20-8-5-17(6-9-20)16-14(18-12-19-16)4-7-21(17)13(2)22/h12H,3-11H2,1-2H3,(H,18,19)
• InChIKey: HSXGIDTZLPGXTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-acetyl-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-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(propylsulfanyl)ethanone
• 别名: 5-acetyl-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: 12.349975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.74785507
• LogD (pH = 7.4): -0.30539286
• Log P: -0.29329842
• 摩尔折射率: 96.1661 cm^3
• 极化性: 36.965458 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.74
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4