N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-[4-(propan-2-yl)phenyl]acetamide

• ChemBase编号: 515400
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(CC(CNC(=O)Cc2ccc(cc2)C(C)C)(CC1)C)C
• Canonical SMILES: CN1CCC(C1)(C)CNC(=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H28N2O/c1-14(2)16-7-5-15(6-8-16)11-17(21)19-12-18(3)9-10-20(4)13-18/h5-8,14H,9-13H2,1-4H3,(H,19,21)
• InChIKey: KITTXDODWHXNSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-[4-(propan-2-yl)phenyl]acetamide
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-(4-isopropylphenyl)acetamide
• 别名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-(4-isopropylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.19875
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.29558372
• LogD (pH = 7.4): 1.3433962
• Log P: 2.8494833
• 摩尔折射率: 88.1875 cm^3
• 极化性: 34.37272 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.74
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5