N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-2-(thiophen-3-yl)acetamide

• ChemBase编号: 741942
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: N1(CC(CN(C(=O)Cc2cscc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)Cc1cscc1
• InChI: InChI=1S/C18H22N2OS/c1-19(18(21)11-15-8-10-22-14-15)12-16-7-9-20(13-16)17-5-3-2-4-6-17/h2-6,8,10,14,16H,7,9,11-13H2,1H3
• InChIKey: GLNXPLSCPZNIAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-2-(thiophen-3-yl)acetamide
• 别名: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8558426
• LogD (pH = 7.4): 3.0050833
• Log P: 3.0073607
• 摩尔折射率: 92.1548 cm^3
• 极化性: 34.920723 Å^3
• 极化表面积: 23.55 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: 1
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.58
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5