1-(4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 487260
• 分子式: C18H21NO2S
• 平均质量: 315.42984
• 单一同位素质量: 315.12929992
• SMILES: N1(C(c2cc(OC)ccc2)CCC1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H21NO2S/c1-13(20)18-9-14(12-22-18)11-19-8-4-7-17(19)15-5-3-6-16(10-15)21-2/h3,5-6,9-10,12,17H,4,7-8,11H2,1-2H3
• InChIKey: XMNHSHDHAYZHJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913742
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6025207
• LogD (pH = 7.4): 3.1559823
• Log P: 3.417538
• 摩尔折射率: 90.1804 cm^3
• 极化性: 34.838837 Å^3
• 极化表面积: 29.54 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: 2.57
• LOG S: -2.69
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5