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

• ChemBase编号: 507138
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1[nH]nc(c1)C)CCC2
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C17H18N4O2/c1-11-9-14(20-19-11)15(22)21-8-4-7-17(10-21)12-5-2-3-6-13(12)18-16(17)23/h2-3,5-6,9H,4,7-8,10H2,1H3,(H,18,23)(H,19,20)
• InChIKey: VYCODIYWAVSQCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.846328
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0065025
• LogD (pH = 7.4): 1.0051707
• Log P: 1.006686
• 摩尔折射率: 88.1294 cm^3
• 极化性: 32.138367 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: 0.49
• LOG S: -1.88
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 1