(2R,6S)-4-[6-(2-methoxyphenyl)pyridazin-3-yl]-2,6-dimethylmorpholine

• ChemBase编号: 388830
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(c2nnc(c3c(OC)cccc3)cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1ccccc1c1ccc(nn1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C17H21N3O2/c1-12-10-20(11-13(2)22-12)17-9-8-15(18-19-17)14-6-4-5-7-16(14)21-3/h4-9,12-13H,10-11H2,1-3H3/t12-,13+
• InChIKey: QMVRYVVOPHMLRY-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[6-(2-methoxyphenyl)pyridazin-3-yl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[6-(2-methoxyphenyl)pyridazin-3-yl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-[6-(2-methoxyphenyl)pyridazin-3-yl]-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9657524
• LogD (pH = 7.4): 2.9683259
• Log P: 2.9683588
• 摩尔折射率: 87.646 cm^3
• 极化性: 34.170765 Å^3
• 极化表面积: 47.48 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: 1.88
• LOG S: -2.99
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3