1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 351673
• 分子式: C17H32N2O4
• 平均质量: 328.44698
• 单一同位素质量: 328.23620751
• SMILES: N1(C(=O)CN2C[C@H]([C@@](CC2)(CCOC)O)C)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)CC(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C17H32N2O4/c1-13-9-18(7-5-17(13,21)6-8-22-4)12-16(20)19-10-14(2)23-15(3)11-19/h13-15,21H,5-12H2,1-4H3/t13-,14-,15+,17-/m1/s1
• InChIKey: TUBTUORQWMDXGM-PNBKFKSVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-{2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.405612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3836184
• LogD (pH = 7.4): -0.72628385
• Log P: -0.34265202
• 摩尔折射率: 89.5396 cm^3
• 极化性: 35.344315 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.07
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5