1'-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 338302
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(S(=O)(=O)N2CCC3(C(=O)Nc4c3cccc4)CC2)nc(n(c1)C)C
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)S(=O)(=O)c1cn(c(n1)C)C)cccc2
• InChI: InChI=1S/C17H20N4O3S/c1-12-18-15(11-20(12)2)25(23,24)21-9-7-17(8-10-21)13-5-3-4-6-14(13)19-16(17)22/h3-6,11H,7-10H2,1-2H3,(H,19,22)
• InChIKey: FWPAAOGPFHRCTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(1,2-dimethylimidazol-4-ylsulfonyl)-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• LogD (pH = 7.4): 1.0733016
• Log P: 1.073342
• 摩尔折射率: 95.8122 cm^3
• 极化性: 36.38652 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.236296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0701869

Provided by Chembridge

• Log P: 0.85
• LOG S: -2.55
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 1