3-(2,5-dimethoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidine

• ChemBase编号: 862369
• 分子式: C17H21NO2S
• 平均质量: 303.41914
• 单一同位素质量: 303.12929992
• SMILES: N1(CC(c2c(ccc(c2)OC)OC)CC1)Cc1cscc1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)Cc1cscc1)OC
• InChI: InChI=1S/C17H21NO2S/c1-19-15-3-4-17(20-2)16(9-15)14-5-7-18(11-14)10-13-6-8-21-12-13/h3-4,6,8-9,12,14H,5,7,10-11H2,1-2H3
• InChIKey: SXXAEFBLCWJBHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidine
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidine
• 别名: 3-(2,5-dimethoxyphenyl)-1-(3-thienylmethyl)pyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16362163
• LogD (pH = 7.4): 1.8190905
• Log P: 3.2843163
• 摩尔折射率: 86.7405 cm^3
• 极化性: 33.52877 Å^3
• 极化表面积: 21.7 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: 3.11
• LOG S: -3.06
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5