1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 469654
• 分子式: C19H34N2O4
• 平均质量: 354.48426
• 单一同位素质量: 354.25185758
• SMILES: N1(C(=O)CN2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H34N2O4/c1-14-10-20(7-6-19(14,23)17-4-8-24-9-5-17)13-18(22)21-11-15(2)25-16(3)12-21/h14-17,23H,4-13H2,1-3H3/t14-,15-,16+,19+/m1/s1
• InChIKey: RWIQDIDWVBKAQW-JEWRLFTDSA-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-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-{2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2730465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.100251
• LogD (pH = 7.4): -0.39942303
• Log P: 0.0661506
• 摩尔折射率: 96.9242 cm^3
• 极化性: 38.295906 Å^3
• 极化表面积: 62.24 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: 1.0
• LOG S: -2.64
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3