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

• ChemBase编号: 776689
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CSCCC)CC2
• Canonical SMILES: CCCSCC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC
• InChI: InChI=1S/C18H28N4O2S/c1-3-11-25-12-16(24)21-9-6-18(7-10-21)17-14(19-13-20-17)5-8-22(18)15(23)4-2/h13H,3-12H2,1-2H3,(H,19,20)
• InChIKey: GGWCFWZLXWTETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(propylsulfanyl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[2-(propylsulfanyl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 5-propionyl-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: 12.349973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.047317524
• LogD (pH = 7.4): 0.39514306
• Log P: 0.40723744
• 摩尔折射率: 100.793 cm^3
• 极化性: 38.80195 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.29
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5