4-{[(2R,5S)-5-{[4-(1H-imidazol-1-ylmethyl)phenyl]methyl}oxolan-2-yl]methyl}thiomorpholine

• ChemBase编号: 772244
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: n1cn(cc1)Cc1ccc(C[C@H]2O[C@@H](CN3CCSCC3)CC2)cc1
• Canonical SMILES: S1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc(cc1)Cn1cncc1
• InChI: InChI=1S/C20H27N3OS/c1-3-18(14-23-8-7-21-16-23)4-2-17(1)13-19-5-6-20(24-19)15-22-9-11-25-12-10-22/h1-4,7-8,16,19-20H,5-6,9-15H2/t19-,20+/m0/s1
• InChIKey: IBDTVKAIAIHGGA-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2R,5S)-5-{[4-(1H-imidazol-1-ylmethyl)phenyl]methyl}oxolan-2-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[(2R,5S)-5-{[4-(imidazol-1-ylmethyl)phenyl]methyl}oxolan-2-yl]methyl}thiomorpholine
• 别名: 4-({(2R*,5S*)-5-[4-(1H-imidazol-1-ylmethyl)benzyl]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): -0.31059933
• LogD (pH = 7.4): 1.9274689
• Log P: 2.8724978
• 摩尔折射率: 105.1048 cm^3
• 极化性: 40.661613 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.46
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6