N-[(2R,4R,6S)-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-(2-phenylethyl)oxan-4-yl]acetamide

• ChemBase编号: 827203
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1(nc(cc1C)C)CC[C@H]1O[C@H](C[C@@H](NC(=O)C)C1)CCc1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](CCc2ccccc2)O[C@@H](C1)CCn1nc(cc1C)C
• InChI: InChI=1S/C22H31N3O2/c1-16-13-17(2)25(24-16)12-11-22-15-20(23-18(3)26)14-21(27-22)10-9-19-7-5-4-6-8-19/h4-8,13,20-22H,9-12,14-15H2,1-3H3,(H,23,26)/t20-,21+,22-/m1/s1
• InChIKey: TWORTKMNJPEBKR-BHIFYINESA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-(2-phenylethyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-(2-phenylethyl)oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-(2-phenylethyl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.837412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3492267
• LogD (pH = 7.4): 2.3522446
• Log P: 2.3522832
• 摩尔折射率: 118.7461 cm^3
• 极化性: 41.526306 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.59
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7