N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-4-fluorophenyl)acetamide

• ChemBase编号: 327201
• 分子式: C17H20ClFN2O2
• 平均质量: 338.8043032
• 单一同位素质量: 338.11973379
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)Cc1c(cc(cc1)F)Cl)C1CC1)C(=O)C
• Canonical SMILES: O=C(Cc1ccc(cc1Cl)F)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C
• InChI: InChI=1S/C17H20ClFN2O2/c1-10(22)21-8-14(11-2-3-11)16(9-21)20-17(23)6-12-4-5-13(19)7-15(12)18/h4-5,7,11,14,16H,2-3,6,8-9H2,1H3,(H,20,23)/t14-,16+/m1/s1
• InChIKey: JNNMQVKPZPPZGX-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-4-fluorophenyl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-4-fluorophenyl)acetamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-4-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.712819
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7154002
• LogD (pH = 7.4): 1.7154001
• Log P: 1.7154003
• 摩尔折射率: 85.7264 cm^3
• 极化性: 33.154346 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.71
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4