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

• ChemBase编号: 490693
• 分子式: C16H24N2OS
• 平均质量: 292.43956
• 单一同位素质量: 292.1609344
• SMILES: O1[C@@H](CN2CCSCC2)CC[C@H]1Cc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)C[C@@H]1CC[C@@H](O1)CN1CCSCC1
• InChI: InChI=1S/C16H24N2OS/c1-13-2-3-14(11-17-13)10-15-4-5-16(19-15)12-18-6-8-20-9-7-18/h2-3,11,15-16H,4-10,12H2,1H3/t15-,16+/m0/s1
• InChIKey: PBJUMOYZJRFGLT-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2498685
• LogD (pH = 7.4): 1.0835057
• Log P: 1.9565164
• 摩尔折射率: 85.0753 cm^3
• 极化性: 33.357082 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -0.45
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4