1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one

• ChemBase编号: 608181
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: N1(C(=O)CCc2n(ncc2)C)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CCc1ccnn1C
• InChI: InChI=1S/C13H21N3O2/c1-10-8-16(9-11(2)18-10)13(17)5-4-12-6-7-14-15(12)3/h6-7,10-11H,4-5,8-9H2,1-3H3/t10-,11+
• InChIKey: FUPBFMPWYMUOML-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
• 别名: (2R*,6S*)-2,6-dimethyl-4-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5024562
• LogD (pH = 7.4): 0.5025741
• Log P: 0.50257564
• 摩尔折射率: 80.4292 cm^3
• 极化性: 26.658861 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.74
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3