N-[(2S,4R,6S)-2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide

• ChemBase编号: 689139
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1c(C)n(n(c1=O)c1ccccc1)C)C
• InChI: InChI=1S/C22H31N3O3/c1-14(2)11-19-12-17(23-16(4)26)13-20(28-19)21-15(3)24(5)25(22(21)27)18-9-7-6-8-10-18/h6-10,14,17,19-20H,11-13H2,1-5H3,(H,23,26)/t17-,19+,20+/m1/s1
• InChIKey: OZPONICGKTUNTM-HOJAQTOUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6S*)-2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-6-isobutyltetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.733196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7373532
• LogD (pH = 7.4): 1.7373543
• Log P: 1.7373543
• 摩尔折射率: 109.888 cm^3
• 极化性: 42.32576 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.41
• 极化表面积: 65.26 Å^2
• 可自由旋转的化学键: 5