1'-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 754218
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CC2(C(=O)N(c3c2cccc3)C)CCC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C18H22N4O3S/c1-3-21-12-14(11-19-21)26(24,25)22-10-6-9-18(13-22)15-7-4-5-8-16(15)20(2)17(18)23/h4-5,7-8,11-12H,3,6,9-10,13H2,1-2H3
• InChIKey: LRLAPYRQEINSQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(1-ethylpyrazol-4-ylsulfonyl)-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-1-methylspiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0552527
• LogD (pH = 7.4): 1.0552552
• Log P: 1.0552553
• 摩尔折射率: 109.8204 cm^3
• 极化性: 38.283405 Å^3
• 极化表面积: 75.51 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: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.87
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2