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

• ChemBase编号: 540184
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(C(=O)C1COCC1)CC2
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)C(=O)C1COCC1)nc[nH]2)C
• InChI: InChI=1S/C20H30N4O2/c1-15(2)3-8-24-9-4-17-18(22-14-21-17)20(24)6-10-23(11-7-20)19(25)16-5-12-26-13-16/h3,14,16H,4-13H2,1-2H3,(H,21,22)
• InChIKey: QJYAKQOLLSNOBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbut-2-en-1-yl)-1'-(oxolane-3-carbonyl)-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'-(oxolane-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(3-methylbut-2-en-1-yl)-1'-(tetrahydrofuran-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1832128
• LogD (pH = 7.4): 0.22774221
• Log P: 0.5842709
• 摩尔折射率: 103.2068 cm^3
• 极化性: 39.36932 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.93
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3