1'-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 350519
• 分子式: C20H17ClN4O2
• 平均质量: 380.82758
• 单一同位素质量: 380.10400348
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H17ClN4O2/c21-13-5-6-17-22-16(12-25(17)11-13)18(26)24-9-7-20(8-10-24)14-3-1-2-4-15(14)23-19(20)27/h1-6,11-12H,7-10H2,(H,23,27)
• InChIKey: YAOWEVDTZPYSGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2672007
• LogD (pH = 7.4): 2.2713678
• Log P: 2.271422
• 摩尔折射率: 104.4382 cm^3
• 极化性: 38.41664 Å^3
• 极化表面积: 66.71 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: 1
• Log P: 2.26
• LOG S: -3.91
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 1