(3R,4S)-4-{[(5-chloro-2,4-dimethoxyphenyl)methyl](ethyl)amino}oxolan-3-ol

• ChemBase编号: 542705
• 分子式: C15H22ClNO4
• 平均质量: 315.79248
• 单一同位素质量: 315.12373587
• SMILES: c1(CN([C@@H]2[C@@H](O)COC2)CC)c(cc(c(c1)Cl)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1CN([C@H]1COC[C@@H]1O)CC)Cl
• InChI: InChI=1S/C15H22ClNO4/c1-4-17(12-8-21-9-13(12)18)7-10-5-11(16)15(20-3)6-14(10)19-2/h5-6,12-13,18H,4,7-9H2,1-3H3/t12-,13-/m0/s1
• InChIKey: TXQHULVKUJZKLC-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-{[(5-chloro-2,4-dimethoxyphenyl)methyl](ethyl)amino}oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-{[(5-chloro-2,4-dimethoxyphenyl)methyl](ethyl)amino}oxolan-3-ol
• 别名: (3R*,4S*)-4-[(5-chloro-2,4-dimethoxybenzyl)(ethyl)amino]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.743879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.04131698
• LogD (pH = 7.4): 1.5107512
• Log P: 1.7710843
• 摩尔折射率: 81.7877 cm^3
• 极化性: 32.280735 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.25
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6