5-ethyl-1'-[3-(5-methylfuran-2-yl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 687493
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(CC2)CCC(c1oc(cc1)C)C
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)CCC(c1ccc(o1)C)C)nc[nH]2
• InChI: InChI=1S/C21H32N4O/c1-4-25-12-8-18-20(23-15-22-18)21(25)9-13-24(14-10-21)11-7-16(2)19-6-5-17(3)26-19/h5-6,15-16H,4,7-14H2,1-3H3,(H,22,23)
• InChIKey: DSRGQRKDVRBTOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-[3-(5-methylfuran-2-yl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-[3-(5-methylfuran-2-yl)butyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-[3-(5-methyl-2-furyl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8981369
• LogD (pH = 7.4): 0.19862674
• Log P: 2.14717
• 摩尔折射率: 106.7051 cm^3
• 极化性: 40.74503 Å^3
• 极化表面积: 48.3 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.39
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 5