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

• ChemBase编号: 706994
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1oc(cc1)C1OCCCC1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1ccc(o1)C1CCCCO1)nc[nH]2
• InChI: InChI=1S/C21H30N4O2/c1-24-10-7-17-20(23-15-22-17)21(24)8-11-25(12-9-21)14-16-5-6-19(27-16)18-4-2-3-13-26-18/h5-6,15,18H,2-4,7-14H2,1H3,(H,22,23)
• InChIKey: ADSQEEABIBYPSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-{[5-(oxan-2-yl)furan-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-{[5-(oxan-2-yl)furan-2-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5286872
• LogD (pH = 7.4): 0.16282317
• Log P: 1.3544167
• 摩尔折射率: 106.082 cm^3
• 极化性: 40.852505 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.88
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 3