N-[(2S,4R,6S)-2-benzyl-6-(5-tert-butyl-1H-pyrazol-3-yl)oxan-4-yl]acetamide

• ChemBase编号: 856100
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(n[nH]c(c1)C(C)(C)C)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C21H29N3O2/c1-14(25)22-16-11-17(10-15-8-6-5-7-9-15)26-19(12-16)18-13-20(24-23-18)21(2,3)4/h5-9,13,16-17,19H,10-12H2,1-4H3,(H,22,25)(H,23,24)/t16-,17+,19+/m1/s1
• InChIKey: ZPRCCOABSDNYTD-AOIWGVFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.694755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0145516
• LogD (pH = 7.4): 3.014617
• Log P: 3.014618
• 摩尔折射率: 102.9424 cm^3
• 极化性: 39.837948 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: 1.89
• LOG S: -3.41
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5