5-butyl-1'-(1H-pyrrole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 830590
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1[nH]ccc1)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1ccc[nH]1)nc[nH]2
• InChI: InChI=1S/C19H27N5O/c1-2-3-10-24-11-6-15-17(22-14-21-15)19(24)7-12-23(13-8-19)18(25)16-5-4-9-20-16/h4-5,9,14,20H,2-3,6-8,10-13H2,1H3,(H,21,22)
• InChIKey: IGJJRJYWSPWUIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-(1H-pyrrole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-(1H-pyrrole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-(1H-pyrrol-2-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.892238
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.197598
• LogD (pH = 7.4): 0.37034124
• Log P: 1.268639
• 摩尔折射率: 99.2733 cm^3
• 极化性: 37.52682 Å^3
• 极化表面积: 68.02 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: 3
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.0
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4