(3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 786370
• 分子式: C17H20N2O6
• 平均质量: 348.3505
• 单一同位素质量: 348.13213637
• SMILES: [C@@H]1([C@@H](CN(C(=O)CN2C(=O)OCC2)C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C17H20N2O6/c1-24-12-4-2-3-11(7-12)13-8-19(9-14(13)16(21)22)15(20)10-18-5-6-25-17(18)23/h2-4,7,13-14H,5-6,8-10H2,1H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: GSHPHDSVORJUDZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-methoxyphenyl)-1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9960425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4045038
• LogD (pH = 7.4): -3.0525577
• Log P: 0.1087778
• 摩尔折射率: 86.2708 cm^3
• 极化性: 33.559986 Å^3
• 极化表面积: 96.38 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: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.46
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 5