(3S,4R)-1-({3-carboxypyrazolo[1,5-a]pyrimidin-6-yl}methyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 487317
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c12c(cnn1cc(cn2)CN1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)Cc1cnc2n(c1)ncc2C(=O)O
• InChI: InChI=1S/C19H18N4O4/c24-18(25)14-7-21-23-9-12(6-20-17(14)23)8-22-10-15(16(11-22)19(26)27)13-4-2-1-3-5-13/h1-7,9,15-16H,8,10-11H2,(H,24,25)(H,26,27)/t15-,16+/m0/s1
• InChIKey: KXOMXEOMKSFRCG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-({3-carboxypyrazolo[1,5-a]pyrimidin-6-yl}methyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-({3-carboxypyrazolo[1,5-a]pyrimidin-6-yl}methyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: 6-{[(3S*,4R*)-3-carboxy-4-phenylpyrrolidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7763953
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1127367
• LogD (pH = 7.4): -4.5532827
• Log P: -1.4241471
• 摩尔折射率: 107.766 cm^3
• 极化性: 36.728546 Å^3
• 极化表面积: 108.03 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: 7
• 质子供体: 2
• Log P: 0.07
• LOG S: -4.0
• 极化表面积: 108.03 Å^2
• 可自由旋转的化学键: 5