4-{[(2R,5S)-5-[(6-methoxypyridin-3-yl)methyl]oxolan-2-yl]methyl}thiomorpholine

• ChemBase编号: 697937
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: n1c(ccc(c1)C[C@H]1O[C@@H](CN2CCSCC2)CC1)OC
• Canonical SMILES: COc1ccc(cn1)C[C@@H]1CC[C@@H](O1)CN1CCSCC1
• InChI: InChI=1S/C16H24N2O2S/c1-19-16-5-2-13(11-17-16)10-14-3-4-15(20-14)12-18-6-8-21-9-7-18/h2,5,11,14-15H,3-4,6-10,12H2,1H3/t14-,15+/m0/s1
• InChIKey: QUICLNPQXNJKLH-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2R,5S)-5-[(6-methoxypyridin-3-yl)methyl]oxolan-2-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[(2R,5S)-5-[(6-methoxypyridin-3-yl)methyl]oxolan-2-yl]methyl}thiomorpholine
• 别名: 4-({(2R*,5S*)-5-[(6-methoxypyridin-3-yl)methyl]tetrahydrofuran-2-yl}methyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3718758
• LogD (pH = 7.4): 1.4041071
• Log P: 2.2619324
• 摩尔折射率: 87.2605 cm^3
• 极化性: 34.110317 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -1.98
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5