2-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-hydroxyquinoline-6-carboxamide

• ChemBase编号: 693879
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c12c(nc(cc2O)CN2C[C@@H](O[C@@H](C2)C)C)ccc(c1)C(=O)N
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C17H21N3O3/c1-10-7-20(8-11(2)23-10)9-13-6-16(21)14-5-12(17(18)22)3-4-15(14)19-13/h3-6,10-11H,7-9H2,1-2H3,(H2,18,22)(H,19,21)/t10-,11+
• InChIKey: JWKYCVNNMCDGKE-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-hydroxyquinoline-6-carboxamide
• IUPAC传统名: 2-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-hydroxyquinoline-6-carboxamide
• 别名: 2-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-4-hydroxyquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.593848
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8616851
• LogD (pH = 7.4): 1.3014889
• Log P: 1.3154937
• 摩尔折射率: 86.9712 cm^3
• 极化性: 34.753216 Å^3
• 极化表面积: 88.68 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: 2
• Log P: 0.96
• LOG S: -2.32
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 3