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

• ChemBase编号: 602830
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: N1(C(=O)Cc2nc(sc2)C)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: Cc1scc(n1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C16H17N3O3S/c1-10-18-12(9-23-10)6-15(20)19-7-13(14(8-19)16(21)22)11-2-4-17-5-3-11/h2-5,9,13-14H,6-8H2,1H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: KAQYCCLWLUVZMY-UONOGXRCSA-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-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.121419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8838319
• LogD (pH = 7.4): -2.501896
• Log P: -0.598554
• 摩尔折射率: 84.2949 cm^3
• 极化性: 32.518475 Å^3
• 极化表面积: 83.39 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: 0.32
• LOG S: -1.9
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4