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

• ChemBase编号: 483038
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: n1(nc(c(c1C)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)Cc1ccccc1)C)C(C)(C)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1c(C)nn(c1C)C(C)(C)C
• InChI: InChI=1S/C23H33N3O2/c1-15-22(16(2)26(25-15)23(4,5)6)21-14-19(24-17(3)27)13-20(28-21)12-18-10-8-7-9-11-18/h7-11,19-21H,12-14H2,1-6H3,(H,24,27)/t19-,20+,21+/m1/s1
• InChIKey: JTUNAAUZTBPYNH-HKBOAZHASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.81739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8230743
• LogD (pH = 7.4): 2.824449
• Log P: 2.8244667
• 摩尔折射率: 123.6089 cm^3
• 极化性: 43.36084 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: 1.99
• LOG S: -3.69
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5