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

• ChemBase编号: 351374
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1[nH]ccc1)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc[nH]1)nc[nH]2
• InChI: InChI=1S/C17H21N5O2/c1-12(23)22-8-4-13-15(20-11-19-13)17(22)5-9-21(10-6-17)16(24)14-3-2-7-18-14/h2-3,7,11,18H,4-6,8-10H2,1H3,(H,19,20)
• InChIKey: KFIAFCAKZLTULA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(1H-pyrrole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 1-[1'-(1H-pyrrole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-acetyl-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: 12.333425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2829224
• LogD (pH = 7.4): -0.84046036
• Log P: -0.82836574
• 摩尔折射率: 89.6709 cm^3
• 极化性: 33.639343 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.69
• LOG S: -1.45
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 1