2-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 432224
• 分子式: C14H20N2O
• 平均质量: 232.3214
• 单一同位素质量: 232.15756327
• SMILES: N1(CC(C(C1)c1ccccc1)(C)C)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC(C(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C14H20N2O/c1-14(2)10-16(9-13(15)17)8-12(14)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H2,15,17)
• InChIKey: QTMVPAFAFSUMRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: 2-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)acetamide
• 别名: 2-(3,3-dimethyl-4-phenyl-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.510725
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.92850447
• LogD (pH = 7.4): 0.8319274
• Log P: 1.5087581
• 摩尔折射率: 68.8722 cm^3
• 极化性: 26.994955 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.5
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3