(3S,4R)-4-(3-methoxyphenyl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 602722
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1nc(oc1)C)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1coc(n1)C
• InChI: InChI=1S/C17H20N2O4/c1-11-18-13(10-23-11)7-19-8-15(16(9-19)17(20)21)12-4-3-5-14(6-12)22-2/h3-6,10,15-16H,7-9H2,1-2H3,(H,20,21)/t15-,16+/m0/s1
• InChIKey: NJRGUBANJJKWEV-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4602103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5263755
• LogD (pH = 7.4): -1.5901145
• Log P: -1.5261704
• 摩尔折射率: 83.8853 cm^3
• 极化性: 32.568623 Å^3
• 极化表面积: 75.8 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: 0.93
• LOG S: -4.37
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5