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

• ChemBase编号: 442188
• 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)C(SCC)C)CC2
• Canonical SMILES: CCSC(C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC)C
• InChI: InChI=1S/C18H28N4O2S/c1-4-15(23)22-9-6-14-16(20-12-19-14)18(22)7-10-21(11-8-18)17(24)13(3)25-5-2/h12-13H,4-11H2,1-3H3,(H,19,20)
• InChIKey: KAEZTTXQRHTYCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• IUPAC传统名: 2-(ethylsulfanyl)-1-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• 别名: 1'-[2-(ethylthio)propanoyl]-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): -0.0010756771
• LogD (pH = 7.4): 0.4413849
• Log P: 0.4534793
• 摩尔折射率: 100.7629 cm^3
• 极化性: 38.80284 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