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

• ChemBase编号: 623875
• 分子式: C17H18N2O4S
• 平均质量: 346.40082
• 单一同位素质量: 346.09872807
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(OC)cccc2)C(=O)O)nc(sc1)C
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1csc(n1)C
• InChI: InChI=1S/C17H18N2O4S/c1-10-18-14(9-24-10)16(20)19-7-12(13(8-19)17(21)22)11-5-3-4-6-15(11)23-2/h3-6,9,12-13H,7-8H2,1-2H3,(H,21,22)/t12-,13+/m0/s1
• InChIKey: QEJZAQKRWYDIEE-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.189342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23556459
• LogD (pH = 7.4): -1.476287
• Log P: 1.564501
• 摩尔折射率: 88.8636 cm^3
• 极化性: 33.902466 Å^3
• 极化表面积: 79.73 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: 1
• Log P: 0.73
• LOG S: -2.35
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4