N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-2-(4-methanesulfonylphenyl)acetamide

• ChemBase编号: 456931
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: N1(C(=O)CC(C1)CNC(=O)Cc1ccc(S(=O)(=O)C)cc1)C(C)(C)C
• Canonical SMILES: O=C(Cc1ccc(cc1)S(=O)(=O)C)NCC1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C18H26N2O4S/c1-18(2,3)20-12-14(10-17(20)22)11-19-16(21)9-13-5-7-15(8-6-13)25(4,23)24/h5-8,14H,9-12H2,1-4H3,(H,19,21)
• InChIKey: OQMOGLGHOYDYSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-2-(4-methanesulfonylphenyl)acetamide
• IUPAC传统名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-2-(4-methanesulfonylphenyl)acetamide
• 别名: N-[(1-tert-butyl-5-oxo-3-pyrrolidinyl)methyl]-2-[4-(methylsulfonyl)phenyl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.61

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.171612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05449038
• LogD (pH = 7.4): 0.05449051
• Log P: 0.05449052
• 摩尔折射率: 97.0885 cm^3
• 极化性: 38.277176 Å^3
• 极化表面积: 83.55 Å^2