(2R)-2-{4-[4-(thiophen-3-yl)benzoyl]phenoxymethyl}pyrrolidine

• ChemBase编号: 4888
• 分子式: C22H21NO2S
• 平均质量: 363.47264
• 单一同位素质量: 363.12929992
• SMILES: O=C(c1ccc(c2cscc2)cc1)c1ccc(cc1)OC[C@@H]1NCCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1cscc1)c1ccc(cc1)OC[C@H]1CCCN1
• InChI: InChI=1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/t20-/m1/s1
• InChIKey: VUWFJUJWAWMRQN-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{4-[4-(thiophen-3-yl)benzoyl]phenoxymethyl}pyrrolidine
• IUPAC传统名: (2R)-2-{4-[4-(thiophen-3-yl)benzoyl]phenoxymethyl}pyrrolidine
• 别名: {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone

登记号

• PubChem SID: 99443708; 160968320
• PubChem CID: 44129624

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5716041
• LogD (pH = 7.4): 2.0125918
• Log P: 4.803756
• 摩尔折射率: 105.2743 cm^3
• 极化性: 42.29241 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.78
• LOG S: -5.75
• 溶解度: 6.40e-04 g/l

详细说明

DrugBank - DB07237

Drug information: experimental