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

• ChemBase编号: 502598
• 分子式: C16H14N4O2S
• 平均质量: 326.37296
• 单一同位素质量: 326.08374671
• SMILES: N1(c2c3c(ncn2)scc3)C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)c1ncnc2c1ccs2
• InChI: InChI=1S/C16H14N4O2S/c21-16(22)12-8-20(7-11(12)13-3-1-2-5-17-13)14-10-4-6-23-15(10)19-9-18-14/h1-6,9,11-12H,7-8H2,(H,21,22)/t11-,12-/m1/s1
• InChIKey: JCGPJKDUCAJAHY-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.48384
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.91629
• LogD (pH = 7.4): -0.7438278
• Log P: 1.2519004
• 摩尔折射率: 86.3188 cm^3
• 极化性: 32.909702 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: 1.1
• LOG S: -0.82
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3