(3S,4S)-3-hydroxy-4-{[(4-{[2-(2-methoxyphenyl)ethyl]amino}quinazolin-2-yl)methyl](methyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 459042
• 分子式: C23H28N4O4S
• 平均质量: 456.55782
• 单一同位素质量: 456.1831264
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(Cc1nc(c2c(n1)cccc2)NCCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CCNc1nc(CN([C@@H]2CS(=O)(=O)C[C@H]2O)C)nc2c1cccc2
• InChI: InChI=1S/C23H28N4O4S/c1-27(19-14-32(29,30)15-20(19)28)13-22-25-18-9-5-4-8-17(18)23(26-22)24-12-11-16-7-3-6-10-21(16)31-2/h3-10,19-20,28H,11-15H2,1-2H3,(H,24,25,26)/t19-,20-/m1/s1
• InChIKey: ZAMDJAHHJDDXFT-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-{[(4-{[2-(2-methoxyphenyl)ethyl]amino}quinazolin-2-yl)methyl](methyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-hydroxy-4-{[(4-{[2-(2-methoxyphenyl)ethyl]amino}quinazolin-2-yl)methyl](methyl)amino}-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[[(4-{[2-(2-methoxyphenyl)ethyl]amino}-2-quinazolinyl)methyl](methyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.71314
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.935094
• LogD (pH = 7.4): 1.9614956
• Log P: 1.961843
• 摩尔折射率: 124.4265 cm^3
• 极化性: 49.540825 Å^3
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.9
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 7