N-[(1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide

• ChemBase编号: 385766
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: N1(C(=O)CN2CC(=CCC2)CNC(=O)C)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)CC(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C16H27N3O3/c1-12-8-19(9-13(2)22-12)16(21)11-18-6-4-5-15(10-18)7-17-14(3)20/h5,12-13H,4,6-11H2,1-3H3,(H,17,20)/t12-,13+
• InChIKey: AIHYWTWPRBCZPM-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-5,6-dihydro-2H-pyridin-3-yl)methyl]acetamide
• 别名: N-[(1-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.520309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1765754
• LogD (pH = 7.4): -0.8784753
• Log P: -0.7578813
• 摩尔折射率: 85.863 cm^3
• 极化性: 33.1526 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.91
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4