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

• ChemBase编号: 439383
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: N1(C(=O)CCc2n(cnn2)C)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CCc1nncn1C
• InChI: InChI=1S/C12H20N4O2/c1-9-6-16(7-10(2)18-9)12(17)5-4-11-14-13-8-15(11)3/h8-10H,4-7H2,1-3H3/t9-,10+
• InChIKey: LSVAWIHXWNTBCD-AOOOYVTPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.67918724
• LogD (pH = 7.4): -0.6790154
• Log P: -0.6790132
• 摩尔折射率: 68.9874 cm^3
• 极化性: 25.815805 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.14
• LOG S: -2.47
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3