(3S,4R)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 741822
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: [C@@H]1([C@@H](CN(C(=O)Cc2nc(sc2)C)C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: Cc1scc(n1)CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C18H20N2O3S/c1-11-5-3-4-6-14(11)15-8-20(9-16(15)18(22)23)17(21)7-13-10-24-12(2)19-13/h3-6,10,15-16H,7-9H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: WONNIWTXFRZNMJ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.5182514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1492237
• LogD (pH = 7.4): -0.6131633
• Log P: 2.029403
• 摩尔折射率: 91.493 cm^3
• 极化性: 35.13825 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.65
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4