(2R,6S)-4-[6-(methoxymethyl)pyridine-2-carbonyl]-2,6-dimethylmorpholine

• ChemBase编号: 476305
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N1(C(=O)c2nc(COC)ccc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COCc1cccc(n1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C14H20N2O3/c1-10-7-16(8-11(2)19-10)14(17)13-6-4-5-12(15-13)9-18-3/h4-6,10-11H,7-9H2,1-3H3/t10-,11+
• InChIKey: LHWXTBYASIPXBD-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[6-(methoxymethyl)pyridine-2-carbonyl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[6-(methoxymethyl)pyridine-2-carbonyl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{[6-(methoxymethyl)pyridin-2-yl]carbonyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0113136
• LogD (pH = 7.4): 1.0113144
• Log P: 1.0113144
• 摩尔折射率: 71.3579 cm^3
• 极化性: 27.673635 Å^3
• 极化表面积: 51.66 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: -0.27
• LOG S: -2.21
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3