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

• ChemBase编号: 628156
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: N1(C(=O)CCc2cscc2)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)CCc1cscc1)OC
• InChI: InChI=1S/C19H23NO3S/c1-22-16-4-5-18(23-2)17(11-16)15-7-9-20(12-15)19(21)6-3-14-8-10-24-13-14/h4-5,8,10-11,13,15H,3,6-7,9,12H2,1-2H3
• InChIKey: IENBJBWOQYYEKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.065646
• LogD (pH = 7.4): 3.065646
• Log P: 3.065646
• 摩尔折射率: 95.722 cm^3
• 极化性: 36.978695 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.75
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6