1'-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 697005
• 分子式: C22H19FN4O2
• 平均质量: 390.4102632
• 单一同位素质量: 390.14920409
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c3cccc4)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H19FN4O2/c23-15-5-3-4-14(12-15)19-16(13-24-26-19)20(28)27-10-8-22(9-11-27)17-6-1-2-7-18(17)25-21(22)29/h1-7,12-13H,8-11H2,(H,24,26)(H,25,29)
• InChIKey: WSFZKVRHHUBIME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.555453
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9751582
• LogD (pH = 7.4): 2.9748833
• Log P: 2.975185
• 摩尔折射率: 108.795 cm^3
• 极化性: 40.961163 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.93
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2