N-[(3S,4R)-4-(4-methylphenyl)-1-propanoylpyrrolidin-3-yl]acetamide

• ChemBase编号: 352907
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C(=O)CC
• Canonical SMILES: CCC(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C16H22N2O2/c1-4-16(20)18-9-14(15(10-18)17-12(3)19)13-7-5-11(2)6-8-13/h5-8,14-15H,4,9-10H2,1-3H3,(H,17,19)/t14-,15+/m0/s1
• InChIKey: YFQVVKKRWBJARZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-propanoylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-propanoylpyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methylphenyl)-1-propionyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.859194
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2142131
• LogD (pH = 7.4): 1.2142133
• Log P: 1.2142133
• 摩尔折射率: 78.399 cm^3
• 极化性: 30.35176 Å^3
• 极化表面积: 49.41 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: 1.8
• LOG S: -2.74
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3