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

• ChemBase编号: 732003
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1[nH]c3c(c1)cccc3)CC2
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C21H23N5O2/c1-14(27)26-9-6-17-19(23-13-22-17)21(26)7-10-25(11-8-21)20(28)18-12-15-4-2-3-5-16(15)24-18/h2-5,12-13,24H,6-11H2,1H3,(H,22,23)
• InChIKey: UUXVUKYNELDVQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(1H-indole-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-indole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-acetyl-1'-(1H-indol-2-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.038831
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2640446
• LogD (pH = 7.4): 0.1784132
• Log P: 0.19051212
• 摩尔折射率: 105.9986 cm^3
• 极化性: 41.097206 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: -0.29
• LOG S: -3.01
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 1