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

• ChemBase编号: 527729
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1oc(cc1)CSC)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(o1)CSC)nc[nH]2
• InChI: InChI=1S/C20H28N4O2S/c1-3-9-24-10-6-16-18(22-14-21-16)20(24)7-11-23(12-8-20)19(25)17-5-4-15(26-17)13-27-2/h4-5,14H,3,6-13H2,1-2H3,(H,21,22)
• InChIKey: BOUPSVLXMSNAEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6454154
• LogD (pH = 7.4): 0.88656974
• Log P: 1.5195541
• 摩尔折射率: 109.9539 cm^3
• 极化性: 41.59631 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.72
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5