2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase编号: 483773
• 分子式: C13H23N5O2
• 平均质量: 281.35402
• 单一同位素质量: 281.185175
• SMILES: c1(nc([nH]n1)C)C(NC(=O)CN1C[C@@H](O[C@@H](C1)C)C)C
• Canonical SMILES: O=C(NC(c1n[nH]c(n1)C)C)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C13H23N5O2/c1-8-5-18(6-9(2)20-8)7-12(19)14-10(3)13-15-11(4)16-17-13/h8-10H,5-7H2,1-4H3,(H,14,19)(H,15,16,17)/t8-,9+,10?
• InChIKey: FPMMAMBVVJXLQN-ULKQDVFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.027273
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21057568
• LogD (pH = 7.4): 0.24796665
• Log P: 0.26868284
• 摩尔折射率: 76.6231 cm^3
• 极化性: 29.168713 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 0.29
• LOG S: -2.81
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4