methyl (2S,4R)-1-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 620845
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)N1[C@H](C(=O)OC)C[C@H](C1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1nn2c(c1)CN(CC2)Cc1ccccc1)O
• InChI: InChI=1S/C20H24N4O4/c1-28-20(27)18-10-16(25)13-23(18)19(26)17-9-15-12-22(7-8-24(15)21-17)11-14-5-3-2-4-6-14/h2-6,9,16,18,25H,7-8,10-13H2,1H3/t16-,18+/m1/s1
• InChIKey: WFWBESWNNBLDID-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-{5-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-[(5-benzyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)carbonyl]-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.793999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.029623086
• LogD (pH = 7.4): 0.57890576
• Log P: 0.5932282
• 摩尔折射率: 113.9829 cm^3
• 极化性: 39.40183 Å^3
• 极化表面积: 87.9 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: 0.79
• LOG S: -2.68
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5