(3S,4R)-4-(2-methoxyphenyl)-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 377716
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: N1(C(=O)c2ncoc2C)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ncoc1C
• InChI: InChI=1S/C17H18N2O5/c1-10-15(18-9-24-10)16(20)19-7-12(13(8-19)17(21)22)11-5-3-4-6-14(11)23-2/h3-6,9,12-13H,7-8H2,1-2H3,(H,21,22)/t12-,13+/m0/s1
• InChIKey: XTQRMNOSYVHGCW-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methoxyphenyl)-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methoxyphenyl)-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methoxyphenyl)-1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.170464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4225823
• LogD (pH = 7.4): -2.1292388
• Log P: 0.9240962
• 摩尔折射率: 85.0736 cm^3
• 极化性: 32.120274 Å^3
• 极化表面积: 92.87 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: 6
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.09
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 4