N-[(2S,4R,6S)-2-(1,5-dimethyl-1H-pyrazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide

• ChemBase编号: 729004
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(n(nc1)C)C)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)CCc1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](CCc2ccccc2)O[C@@H](C1)c1cnn(c1C)C
• InChI: InChI=1S/C20H27N3O2/c1-14-19(13-21-23(14)3)20-12-17(22-15(2)24)11-18(25-20)10-9-16-7-5-4-6-8-16/h4-8,13,17-18,20H,9-12H2,1-3H3,(H,22,24)/t17-,18+,20+/m1/s1
• InChIKey: KODFVBDDPSOAQO-HBFSDRIKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-(1,5-dimethyl-1H-pyrazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-(1,5-dimethylpyrazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6S*)-2-(1,5-dimethyl-1H-pyrazol-4-yl)-6-(2-phenylethyl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.720971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0835168
• LogD (pH = 7.4): 2.083703
• Log P: 2.0837054
• 摩尔折射率: 109.8128 cm^3
• 极化性: 37.917408 Å^3
• 极化表面积: 56.15 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: 0.91
• LOG S: -2.47
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5