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

• ChemBase编号: 610583
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: N1(C(=O)Cc2cscc2)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)Cc1cscc1)OC
• InChI: InChI=1S/C18H21NO3S/c1-21-15-3-4-17(22-2)16(10-15)14-5-7-19(11-14)18(20)9-13-6-8-23-12-13/h3-4,6,8,10,12,14H,5,7,9,11H2,1-2H3
• InChIKey: YCVGYYZSDYCCAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: 3-(2,5-dimethoxyphenyl)-1-(3-thienylacetyl)pyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6210773
• LogD (pH = 7.4): 2.6210773
• Log P: 2.6210773
• 摩尔折射率: 91.121 cm^3
• 极化性: 35.139404 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.2
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5