(3S,4S)-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 788992
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-3-7-15-12-22(13-16(15)20(24)25)19(23)18-11-10-17(21(18)2)14-8-5-4-6-9-14/h4-6,8-11,15-16H,3,7,12-13H2,1-2H3,(H,24,25)/t15-,16-/m1/s1
• InChIKey: WWWZEIAFNOJMDX-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(1-methyl-5-phenylpyrrole-2-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-4-propylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.408785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9771018
• LogD (pH = 7.4): 0.2193705
• Log P: 3.1005857
• 摩尔折射率: 96.777 cm^3
• 极化性: 38.083923 Å^3
• 极化表面积: 62.54 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.49
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5