(3S,4S)-4-propyl-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 516869
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: N1(c2c3c(ncn2)scc3)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)c1ncnc2c1ccs2
• InChI: InChI=1S/C14H17N3O2S/c1-2-3-9-6-17(7-11(9)14(18)19)12-10-4-5-20-13(10)16-8-15-12/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,18,19)/t9-,11-/m1/s1
• InChIKey: FRWNVONGSNGEPK-MWLCHTKSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-propyl-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-propyl-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-propyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.8069077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.024465
• LogD (pH = 7.4): 0.2823519
• Log P: 2.589481
• 摩尔折射率: 78.0576 cm^3
• 极化性: 29.738775 Å^3
• 极化表面积: 66.32 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: 2.34
• LOG S: -2.93
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4