5-(3-methylbut-2-en-1-yl)-1'-(pyridin-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 346847
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(CC2)Cc1cnccc1
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)Cc1cccnc1)nc[nH]2)C
• InChI: InChI=1S/C21H29N5/c1-17(2)5-10-26-11-6-19-20(24-16-23-19)21(26)7-12-25(13-8-21)15-18-4-3-9-22-14-18/h3-5,9,14,16H,6-8,10-13,15H2,1-2H3,(H,23,24)
• InChIKey: BDDOXCMUKYYCFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbut-2-en-1-yl)-1'-(pyridin-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-(3-methylbut-2-en-1-yl)-1'-(pyridin-3-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(3-methylbut-2-en-1-yl)-1'-(pyridin-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8429492
• LogD (pH = 7.4): 0.69444424
• Log P: 1.7318326
• 摩尔折射率: 107.3956 cm^3
• 极化性: 41.066868 Å^3
• 极化表面积: 48.05 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: 1.61
• LOG S: -0.83
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4