(3R,4R)-3-cyclobutyl-1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 330017
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c2cc(C(=O)N3C[C@]([C@@H](C3)C)(C3CCC3)O)no2)c(n(nc1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C18H24N4O3/c1-11-9-22(10-18(11,24)13-5-4-6-13)17(23)15-7-16(25-20-15)14-8-19-21(3)12(14)2/h7-8,11,13,24H,4-6,9-10H2,1-3H3/t11-,18+/m1/s1
• InChIKey: GMTIMPPZUDPQCP-ZMZPIMSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-1-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-1-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)isoxazol-3-yl]carbonyl}-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.933759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1025323
• LogD (pH = 7.4): 1.1026187
• Log P: 1.1026199
• 摩尔折射率: 104.7745 cm^3
• 极化性: 36.20799 Å^3
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.72
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 3