(2R,6S)-4-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-2,6-dimethylmorpholine

• ChemBase编号: 723767
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N3O5/c1-11-7-21(8-12(2)26-11)18(22)15-5-13(19-20-15)9-23-14-3-4-16-17(6-14)25-10-24-16/h3-6,11-12H,7-10H2,1-2H3,(H,19,20)/t11-,12+
• InChIKey: AEPARFVZSWQGAJ-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-({5-[(1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• Acid pKa: 10.078675
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6859462
• LogD (pH = 7.4): 1.6850716
• Log P: 1.6859586
• 摩尔折射率: 92.8775 cm^3
• 极化性: 35.64862 Å^3
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.39
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4