(2S,4R)-4-hydroxy-1-[2-(2,3,6-trimethylphenoxy)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 355014
• 分子式: C16H21NO5
• 平均质量: 307.34164
• 单一同位素质量: 307.14197278
• SMILES: N1([C@H](C(=O)O)C[C@H](C1)O)C(=O)COc1c(c(ccc1C)C)C
• Canonical SMILES: O[C@@H]1C[C@H](N(C1)C(=O)COc1c(C)ccc(c1C)C)C(=O)O
• InChI: InChI=1S/C16H21NO5/c1-9-4-5-10(2)15(11(9)3)22-8-14(19)17-7-12(18)6-13(17)16(20)21/h4-5,12-13,18H,6-8H2,1-3H3,(H,20,21)/t12-,13+/m1/s1
• InChIKey: GLHJWALBHSJIRY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-hydroxy-1-[2-(2,3,6-trimethylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-hydroxy-1-[2-(2,3,6-trimethylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
• 别名: (2S*,4R*)-4-hydroxy-1-[(2,3,6-trimethylphenoxy)acetyl]pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6802356
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3956287
• LogD (pH = 7.4): -1.8910573
• Log P: 1.422271
• 摩尔折射率: 80.0338 cm^3
• 极化性: 30.868845 Å^3
• 极化表面积: 87.07 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: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.48
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4