(2R,6S)-2,6-dimethyl-4-{1-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}morpholine

• ChemBase编号: 742013
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n(nc(n1)c1ccccc1)c1ncccc1)C(N1C[C@H](O[C@H](C1)C)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(c1nc(nn1c1ccccn1)c1ccccc1)C
• InChI: InChI=1S/C21H25N5O/c1-15-13-25(14-16(2)27-15)17(3)21-23-20(18-9-5-4-6-10-18)24-26(21)19-11-7-8-12-22-19/h4-12,15-17H,13-14H2,1-3H3/t15-,16+,17?
• InChIKey: GJTMGZCLRILUIM-SJPCQFCGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{1-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{1-[5-phenyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]ethyl}morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-[1-(3-phenyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6608052
• LogD (pH = 7.4): 4.2096415
• Log P: 4.22394
• 摩尔折射率: 117.4372 cm^3
• 极化性: 41.460754 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 3.5
• LOG S: -3.83
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4