(3S,4S)-1-{2-[4-(hydroxymethyl)phenyl]acetyl}-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 368774
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)Cc1ccc(cc1)CO
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1ccc(cc1)CO
• InChI: InChI=1S/C17H23NO4/c1-2-3-14-9-18(10-15(14)17(21)22)16(20)8-12-4-6-13(11-19)7-5-12/h4-7,14-15,19H,2-3,8-11H2,1H3,(H,21,22)/t14-,15-/m1/s1
• InChIKey: RDQQGFLLKCDYSJ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{2-[4-(hydroxymethyl)phenyl]acetyl}-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-{2-[4-(hydroxymethyl)phenyl]acetyl}-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{[4-(hydroxymethyl)phenyl]acetyl}-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Log P: 1.5226134
• 摩尔折射率: 83.0976 cm^3
• 极化性: 32.206314 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 4.456643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44304654
• LogD (pH = 7.4): -1.3210913

Provided by Chembridge

• Log P: 1.41
• LOG S: -2.63
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2