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

• ChemBase编号: 733457
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: N1(CC(CN(C(=O)CSc2ccccc2)C)CC1)c1ccccc1
• Canonical SMILES: CN(C(=O)CSc1ccccc1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C20H24N2OS/c1-21(20(23)16-24-19-10-6-3-7-11-19)14-17-12-13-22(15-17)18-8-4-2-5-9-18/h2-11,17H,12-16H2,1H3
• InChIKey: DURWYPUEAPXICE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.879593
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2325191
• LogD (pH = 7.4): 3.3817596
• Log P: 3.384037
• 摩尔折射率: 102.7325 cm^3
• 极化性: 39.338947 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.46
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6