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

• ChemBase编号: 414920
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: O1[C@@H](CN2CCSCC2)CC[C@H]1Cc1cnccc1
• Canonical SMILES: S1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1cccnc1
• InChI: InChI=1S/C15H22N2OS/c1-2-13(11-16-5-1)10-14-3-4-15(18-14)12-17-6-8-19-9-7-17/h1-2,5,11,14-15H,3-4,6-10,12H2/t14-,15+/m0/s1
• InChIKey: KKVDZHVUIVYAFJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2R,5S)-5-(pyridin-3-ylmethyl)oxolan-2-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[(2R,5S)-5-(pyridin-3-ylmethyl)oxolan-2-yl]methyl}thiomorpholine
• 别名: 4-{[(2R*,5S*)-5-(pyridin-3-ylmethyl)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): -1.0047058
• LogD (pH = 7.4): 0.9757003
• Log P: 1.8251462
• 摩尔折射率: 80.4838 cm^3
• 极化性: 31.59131 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: 1.21
• LOG S: 0.04
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4