(3S,4R)-4-phenyl-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 820442
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(c2sccc2)nc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C20H19N3O2S/c24-20(25)17-13-23(12-16(17)15-5-2-1-3-6-15)11-14-9-21-19(22-10-14)18-7-4-8-26-18/h1-10,16-17H,11-13H2,(H,24,25)/t16-,17+/m0/s1
• InChIKey: FDCPJCVZCQYXMQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-phenyl-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-phenyl-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-phenyl-1-{[2-(2-thienyl)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3100965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36080706
• LogD (pH = 7.4): 0.35890836
• Log P: 0.36222923
• 摩尔折射率: 111.7595 cm^3
• 极化性: 39.43303 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -6.29
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5