methyl 5-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 714538
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(nn2c(c1)CN(C(=O)C(N1C[C@@H](O[C@@H](C1)C)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)C(N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C17H26N4O4/c1-11-8-20(9-12(2)25-11)13(3)16(22)19-5-6-21-14(10-19)7-15(18-21)17(23)24-4/h7,11-13H,5-6,8-10H2,1-4H3/t11-,12+,13?
• InChIKey: XTLGNCDOIUZZCR-FUNVUKJBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.38229984
• LogD (pH = 7.4): 0.539276
• Log P: 0.5821128
• 摩尔折射率: 103.1721 cm^3
• 极化性: 35.701424 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.96
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4