2-(azepan-1-yl)-2-oxo-N-{[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 648131
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: C(=O)(C(=O)NCC1CN(Cc2cscc2)CC1)N1CCCCCC1
• Canonical SMILES: O=C(C(=O)NCC1CCN(C1)Cc1cscc1)N1CCCCCC1
• InChI: InChI=1S/C18H27N3O2S/c22-17(18(23)21-7-3-1-2-4-8-21)19-11-15-5-9-20(12-15)13-16-6-10-24-14-16/h6,10,14-15H,1-5,7-9,11-13H2,(H,19,22)
• InChIKey: FOQAIGRAQSHLHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-2-oxo-N-{[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(azepan-1-yl)-2-oxo-N-{[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-azepan-1-yl-2-oxo-N-{[1-(3-thienylmethyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.333086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.392775
• LogD (pH = 7.4): 0.29156613
• Log P: 1.6776361
• 摩尔折射率: 96.8038 cm^3
• 极化性: 37.25779 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.54
• LOG S: -3.06
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5