3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]propan-1-one

• ChemBase编号: 692543
• 分子式: C16H30N2O3
• 平均质量: 298.421
• 单一同位素质量: 298.22564283
• SMILES: N1(C(=O)CCN2C[C@@H](O[C@@H](C2)C)C)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)CCC(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C16H30N2O3/c1-12-8-17(9-13(2)21-12)7-6-14(19)18-10-15(3,4)16(5,20)11-18/h12-13,20H,6-11H2,1-5H3/t12-,13+,16-/m0/s1
• InChIKey: PHJYSNNYEGXUHP-ZENOOKHLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]propan-1-one
• 别名: (3R*)-1-{3-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]propanoyl}-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.158061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5654215
• LogD (pH = 7.4): 0.15517516
• Log P: 0.6705763
• 摩尔折射率: 82.5562 cm^3
• 极化性: 32.7955 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.15
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3