2-(2,4-dichlorophenoxy)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]acetamide

• ChemBase编号: 718502
• 分子式: C15H20Cl2N2O3
• 平均质量: 347.2369
• 单一同位素质量: 346.08509787
• SMILES: [C@H]1([C@H](CN(C1)C)OCC)NC(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)COc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C15H20Cl2N2O3/c1-3-21-14-8-19(2)7-12(14)18-15(20)9-22-13-5-4-10(16)6-11(13)17/h4-6,12,14H,3,7-9H2,1-2H3,(H,18,20)/t12-,14-/m0/s1
• InChIKey: UUFSNPVDFVCLES-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.613865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.078921735
• LogD (pH = 7.4): 1.7632964
• Log P: 2.194867
• 摩尔折射率: 86.1169 cm^3
• 极化性: 34.10586 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.9
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6