(2R,6S)-2,6-dimethyl-4-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]morpholine

• ChemBase编号: 613144
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c1-14-11-21(12-15(2)24-14)18(23)17-13-22(20-19-17)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,13-15H,6,9-12H2,1-2H3/t14-,15+
• InChIKey: LCJDNHAHBCKQKN-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7764254
• LogD (pH = 7.4): 2.7764254
• Log P: 2.7764254
• 摩尔折射率: 103.6989 cm^3
• 极化性: 35.087925 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -4.18
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5