2-(5-acetylthiophen-3-yl)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 521436
• 分子式: C13H18N2O2S
• 平均质量: 266.35922
• 单一同位素质量: 266.10889883
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C13H18N2O2S/c1-9(16)12-4-11(8-18-12)5-13(17)15-3-2-10(6-14)7-15/h4,8,10H,2-3,5-7,14H2,1H3
• InChIKey: SWRRTVNDJZQPJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone
• 别名: 1-(4-{2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.921626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0185351
• LogD (pH = 7.4): -2.3042574
• Log P: -0.009300878
• 摩尔折射率: 71.7739 cm^3
• 极化性: 27.647873 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.38
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4