5-ethyl-1'-(1H-indole-6-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 824784
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1cc3[nH]ccc3cc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ccc3c(c1)[nH]cc3)nc[nH]2
• InChI: InChI=1S/C21H25N5O/c1-2-26-10-6-17-19(24-14-23-17)21(26)7-11-25(12-8-21)20(27)16-4-3-15-5-9-22-18(15)13-16/h3-5,9,13-14,22H,2,6-8,10-12H2,1H3,(H,23,24)
• InChIKey: ZBMPFSUAXLGVLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.951992
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.56400853
• LogD (pH = 7.4): 0.91767716
• Log P: 1.4004246
• 摩尔折射率: 106.5985 cm^3
• 极化性: 41.3429 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.75
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 2