3-{[(2S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}oxolan-2-yl]methyl}benzonitrile

• ChemBase编号: 563419
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N#Cc1cc(C[C@H]2O[C@@H](CN(CCOC)C)CC2)ccc1
• Canonical SMILES: COCCN(C[C@H]1CC[C@H](O1)Cc1cccc(c1)C#N)C
• InChI: InChI=1S/C17H24N2O2/c1-19(8-9-20-2)13-17-7-6-16(21-17)11-14-4-3-5-15(10-14)12-18/h3-5,10,16-17H,6-9,11,13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: HWOGGWKNZHGQBG-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39817885
• LogD (pH = 7.4): 1.3501346
• Log P: 2.4907806
• 摩尔折射率: 84.0457 cm^3
• 极化性: 32.677204 Å^3
• 极化表面积: 45.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.18
• 极化表面积: 45.49 Å^2
• 可自由旋转的化学键: 7