methyl (2S,4R)-4-hydroxy-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidine-2-carboxylate

• ChemBase编号: 528393
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(cnn1cc(CN1[C@H](C(=O)OC)C[C@H](C1)O)cn2)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cnc2n(c1)ncc2c1ccccc1)O
• InChI: InChI=1S/C19H20N4O3/c1-26-19(25)17-7-15(24)12-22(17)10-13-8-20-18-16(9-21-23(18)11-13)14-5-3-2-4-6-14/h2-6,8-9,11,15,17,24H,7,10,12H2,1H3/t15-,17+/m1/s1
• InChIKey: OXVUFPDMVRGOGB-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-hydroxy-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-hydroxy-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-hydroxy-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.813945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91448593
• LogD (pH = 7.4): 1.3266668
• Log P: 1.3355283
• 摩尔折射率: 106.9104 cm^3
• 极化性: 38.40452 Å^3
• 极化表面积: 79.96 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: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -0.6
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5