2-(5-acetylthiophen-3-yl)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 737891
• 分子式: C19H21NO2S
• 平均质量: 327.44054
• 单一同位素质量: 327.12929992
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)C(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H21NO2S/c1-13-6-3-4-7-16(13)17-8-5-9-20(17)19(22)11-15-10-18(14(2)21)23-12-15/h3-4,6-7,10,12,17H,5,8-9,11H2,1-2H3
• InChIKey: BUMGYNXEJRWRKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
• 别名: 1-(4-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4253914
• LogD (pH = 7.4): 3.4253914
• Log P: 3.4253917
• 摩尔折射率: 93.1389 cm^3
• 极化性: 35.611225 Å^3
• 极化表面积: 37.38 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: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.12
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4