(3S,4R)-1-(4-methyl-1,3-thiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 689938
• 分子式: C16H16N2O3S
• 平均质量: 316.37484
• 单一同位素质量: 316.08816338
• SMILES: N1(C(=O)c2c(ncs2)C)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1scnc1C
• InChI: InChI=1S/C16H16N2O3S/c1-10-14(22-9-17-10)15(19)18-7-12(13(8-18)16(20)21)11-5-3-2-4-6-11/h2-6,9,12-13H,7-8H2,1H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: IEGWQIVLPXMTLY-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-methyl-1,3-thiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(4-methyl-1,3-thiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2863336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.238932
• LogD (pH = 7.4): -1.4964104
• Log P: 1.4770669
• 摩尔折射率: 82.7073 cm^3
• 极化性: 31.357473 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.03
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3