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

• ChemBase编号: 444794
• 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)c1cc3c([nH]cc3)cc1)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc3c(c1)cc[nH]3)nc[nH]2
• InChI: InChI=1S/C21H23N5O2/c1-14(27)26-9-5-18-19(24-13-23-18)21(26)6-10-25(11-7-21)20(28)16-2-3-17-15(12-16)4-8-22-17/h2-4,8,12-13,22H,5-7,9-11H2,1H3,(H,23,24)
• InChIKey: LJWWGKCJGNFJRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18404575
• LogD (pH = 7.4): 0.25841656
• Log P: 0.270511
• 摩尔折射率: 106.1211 cm^3
• 极化性: 41.089962 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
• Acid pKa: 12.349857

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.33
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 1