1'-(4-methyl-1H-imidazole-5-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 341769
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c3cccc4)CC2)c(nc[nH]1)C
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)C(=O)c1[nH]cnc1C)cccc2
• InChI: InChI=1S/C17H18N4O2/c1-11-14(19-10-18-11)15(22)21-8-6-17(7-9-21)12-4-2-3-5-13(12)20-16(17)23/h2-5,10H,6-9H2,1H3,(H,18,19)(H,20,23)
• InChIKey: FPWQPZOWFFAZJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(4-methyl-1H-imidazole-5-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(5-methyl-3H-imidazole-4-carbonyl)-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(4-methyl-1H-imidazol-5-yl)carbonyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.921798
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.29668897
• LogD (pH = 7.4): 0.42601222
• Log P: 0.42812452
• 摩尔折射率: 87.5508 cm^3
• 极化性: 32.147926 Å^3
• 极化表面积: 78.09 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: 1.09
• LOG S: -2.39
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 1