N-[(2S,4R,6S)-2-(3-cyclohexyl-1H-pyrazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide

• ChemBase编号: 595480
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)CC(C)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CC(C[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C20H33N3O2/c1-13(2)9-17-10-16(22-14(3)24)11-19(25-17)18-12-21-23-20(18)15-7-5-4-6-8-15/h12-13,15-17,19H,4-11H2,1-3H3,(H,21,23)(H,22,24)/t16-,17+,19+/m1/s1
• InChIKey: VPXUPSSYONFEKJ-AOIWGVFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.588979
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1581273
• LogD (pH = 7.4): 3.1585503
• Log P: 3.1585555
• 摩尔折射率: 99.6944 cm^3
• 极化性: 38.79976 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.53
• LOG S: -3.89
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5