(3S,4R)-1-(9H-purin-6-yl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 767036
• 分子式: C15H14N6O2
• 平均质量: 310.31066
• 单一同位素质量: 310.11782372
• SMILES: N1(c2c3c([nH]cn3)ncn2)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H14N6O2/c22-15(23)11-6-21(5-10(11)9-1-3-16-4-2-9)14-12-13(18-7-17-12)19-8-20-14/h1-4,7-8,10-11H,5-6H2,(H,22,23)(H,17,18,19,20)/t10-,11+/m0/s1
• InChIKey: UGUMJMBYZQTNRJ-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(9H-purin-6-yl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(9H-purin-6-yl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(9H-purin-6-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6728637
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1684302
• LogD (pH = 7.4): -2.6179392
• Log P: -1.0341092
• 摩尔折射率: 82.3641 cm^3
• 极化性: 31.065607 Å^3
• 极化表面积: 107.89 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: 6
• 质子供体: 2
• Log P: 0.71
• LOG S: -0.37
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 3