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

• ChemBase编号: 586146
• 分子式: C16H14N4O2S
• 平均质量: 326.37296
• 单一同位素质量: 326.08374671
• SMILES: N1(c2c3sccc3ncn2)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)c1ncnc2c1scc2
• InChI: InChI=1S/C16H14N4O2S/c21-16(22)12-8-20(7-11(12)10-2-1-4-17-6-10)15-14-13(3-5-23-14)18-9-19-15/h1-6,9,11-12H,7-8H2,(H,21,22)/t11-,12+/m0/s1
• InChIKey: CYCNWRAUKVHFDX-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.380703
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.80695546
• LogD (pH = 7.4): -0.84210414
• Log P: 1.0842184
• 摩尔折射率: 86.4691 cm^3
• 极化性: 33.550262 Å^3
• 极化表面积: 79.21 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: 1
• Log P: 2.01
• LOG S: -1.6
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3