2-[(1-methyl-1H-indol-3-yl)sulfanyl]-1-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one

• ChemBase编号: 464874
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1C(C=CC1)C(C)C)C
• Canonical SMILES: CC(C1C=CCN1C(=O)CSc1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C18H22N2OS/c1-13(2)15-9-6-10-20(15)18(21)12-22-17-11-19(3)16-8-5-4-7-14(16)17/h4-9,11,13,15H,10,12H2,1-3H3
• InChIKey: ZUVCEDIADCIQBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-indol-3-yl)sulfanyl]-1-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one
• IUPAC传统名: 1-(2-isopropyl-2,5-dihydropyrrol-1-yl)-2-[(1-methylindol-3-yl)sulfanyl]ethanone
• 别名: 3-{[2-(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]thio}-1-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 18.725016
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3907208
• LogD (pH = 7.4): 3.3907208
• Log P: 3.3907208
• 摩尔折射率: 94.4119 cm^3
• 极化性: 37.194405 Å^3
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.83
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 4