N-{1-[(5-cyclopentylthiophen-2-yl)methyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 370448
• 分子式: C16H24N2OS
• 平均质量: 292.43956
• 单一同位素质量: 292.1609344
• SMILES: s1c(ccc1CN1CC(NC(=O)C)CC1)C1CCCC1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C16H24N2OS/c1-12(19)17-14-8-9-18(10-14)11-15-6-7-16(20-15)13-4-2-3-5-13/h6-7,13-14H,2-5,8-11H2,1H3,(H,17,19)
• InChIKey: BFAPAMUQWJCYOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(5-cyclopentylthiophen-2-yl)methyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[(5-cyclopentylthiophen-2-yl)methyl]pyrrolidin-3-yl}acetamide
• 别名: N-{1-[(5-cyclopentyl-2-thienyl)methyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.626679
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.041137874
• LogD (pH = 7.4): 1.7329911
• Log P: 2.6004486
• 摩尔折射率: 82.9025 cm^3
• 极化性: 32.271816 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.27
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4