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

• ChemBase编号: 788650
• 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)CSC(C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CSC(C)C)nc[nH]2
• InChI: InChI=1S/C18H28N4O2S/c1-4-15(23)22-8-5-14-17(20-12-19-14)18(22)6-9-21(10-7-18)16(24)11-25-13(2)3/h12-13H,4-11H2,1-3H3,(H,19,20)
• InChIKey: NLFBPQVNVCKABD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(propan-2-ylsulfanyl)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-(isopropylsulfanyl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 1'-[(isopropylthio)acetyl]-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): -0.25704286
• LogD (pH = 7.4): 0.18541774
• Log P: 0.19751209
• 摩尔折射率: 100.737 cm^3
• 极化性: 38.802837 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: 1.5
• LOG S: -3.14
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4