(3S,4R)-1-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 528797
• 分子式: C19H17N3O4S
• 平均质量: 383.42098
• 单一同位素质量: 383.09397704
• SMILES: c12c(c(c(s1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O)C)c(=O)[nH]cn2
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1sc2c(c1C)c(=O)[nH]cn2
• InChI: InChI=1S/C19H17N3O4S/c1-10-14-16(23)20-9-21-17(14)27-15(10)18(24)22-7-12(13(8-22)19(25)26)11-5-3-2-4-6-11/h2-6,9,12-13H,7-8H2,1H3,(H,25,26)(H,20,21,23)/t12-,13+/m0/s1
• InChIKey: YKFXDQBQZSQXQV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0033264
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39095467
• LogD (pH = 7.4): -1.2610098
• Log P: 1.8982592
• 摩尔折射率: 101.0557 cm^3
• 极化性: 36.967743 Å^3
• 极化表面积: 99.07 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: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.3
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 3