ethyl 4-[(2S,4R,6S)-4-acetamido-6-(2-methylpropyl)oxan-2-yl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 651444
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c1(c(n[nH]c1)C(=O)OCC)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)CC(C)C
• Canonical SMILES: CCOC(=O)c1n[nH]cc1[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CC(C)C
• InChI: InChI=1S/C17H27N3O4/c1-5-23-17(22)16-14(9-18-20-16)15-8-12(19-11(4)21)7-13(24-15)6-10(2)3/h9-10,12-13,15H,5-8H2,1-4H3,(H,18,20)(H,19,21)/t12-,13+,15+/m1/s1
• InChIKey: RWMAVVNJPVYBLY-IPYPFGDCSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2S,4R,6S)-4-acetamido-6-(2-methylpropyl)oxan-2-yl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-[(2S,4R,6S)-4-acetamido-6-(2-methylpropyl)oxan-2-yl]-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-[(2S*,4R*,6S*)-4-(acetylamino)-6-isobutyltetrahydro-2H-pyran-2-yl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.810345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.459797
• LogD (pH = 7.4): 1.458146
• Log P: 1.4598185
• 摩尔折射率: 90.3026 cm^3
• 极化性: 34.886173 Å^3
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.59
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 7