5-ethyl-1'-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 696899
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1oc(cc1)CSC)CC2
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC2(CC1)N(CC)CCc1c2nc[nH]1
• InChI: InChI=1S/C19H26N4O2S/c1-3-23-9-6-15-17(21-13-20-15)19(23)7-10-22(11-8-19)18(24)16-5-4-14(25-16)12-26-2/h4-5,13H,3,6-12H2,1-2H3,(H,20,21)
• InChIKey: DTRULVBMRXOYFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-{5-[(methylthio)methyl]-2-furoyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8839371
• LogD (pH = 7.4): 0.5704005
• Log P: 0.99703175
• 摩尔折射率: 105.4299 cm^3
• 极化性: 39.7585 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.17
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4