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

• ChemBase编号: 531113
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: N#Cc1cc(C[C@H]2O[C@@H](CN3CCSCC3)CC2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C[C@@H]1CC[C@@H](O1)CN1CCSCC1
• InChI: InChI=1S/C17H22N2OS/c18-12-15-3-1-2-14(10-15)11-16-4-5-17(20-16)13-19-6-8-21-9-7-19/h1-3,10,16-17H,4-9,11,13H2/t16-,17+/m0/s1
• InChIKey: YDVGPXACAKYXGZ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2604337
• LogD (pH = 7.4): 2.0345685
• Log P: 2.8989148
• 摩尔折射率: 88.3623 cm^3
• 极化性: 34.322384 Å^3
• 极化表面积: 36.26 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: 2.14
• LOG S: -2.49
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 4