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

• ChemBase编号: 600894
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(S(=O)(=O)N2CC3(C(=O)N(c4c3cccc4)C)CCC2)nc(n(c1)C)C
• Canonical SMILES: O=C1N(C)c2c(C31CCCN(C3)S(=O)(=O)c1cn(c(n1)C)C)cccc2
• InChI: InChI=1S/C18H22N4O3S/c1-13-19-16(11-20(13)2)26(24,25)22-10-6-9-18(12-22)14-7-4-5-8-15(14)21(3)17(18)23/h4-5,7-8,11H,6,9-10,12H2,1-3H3
• InChIKey: FQHKFKMBVBYSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(1,2-dimethylimidazol-4-ylsulfonyl)-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(1,2-dimethyl-1H-imidazol-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): 1.0901614
• LogD (pH = 7.4): 1.0932757
• Log P: 1.0933156
• 摩尔折射率: 98.7741 cm^3
• 极化性: 38.21853 Å^3
• 极化表面积: 75.51 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: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.82
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 1