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

• ChemBase编号: 666926
• 分子式: C20H23NO4S
• 平均质量: 373.46592
• 单一同位素质量: 373.13477922
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)Cc1csc(c1)C(=O)C)OC
• InChI: InChI=1S/C20H23NO4S/c1-13(22)19-8-14(12-26-19)9-20(23)21-7-6-15(11-21)17-10-16(24-2)4-5-18(17)25-3/h4-5,8,10,12,15H,6-7,9,11H2,1-3H3
• InChIKey: RSOACDNTWOUGIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3111641
• LogD (pH = 7.4): 2.3111641
• Log P: 2.3111641
• 摩尔折射率: 101.3079 cm^3
• 极化性: 38.907104 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.96
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6