4-[({[(2R,3R,5S)-2-(4-chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]methyl}amino)methyl]-2,6-dimethoxyphenol

• ChemBase编号: 507405
• 分子式: C24H33ClN2O4
• 平均质量: 448.98282
• 单一同位素质量: 448.21288523
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1cc(c(c(c1)OC)O)OC)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1cc(OC)c(c(c1)OC)O)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H33ClN2O4/c1-5-27-22(17-6-8-19(25)9-7-17)18(12-24(27,2)15-28)14-26-13-16-10-20(30-3)23(29)21(11-16)31-4/h6-11,18,22,26,28-29H,5,12-15H2,1-4H3/t18-,22+,24+/m1/s1
• InChIKey: RJBFNYQXOPAVHY-OUOWLKGYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[(2R,3R,5S)-2-(4-chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]methyl}amino)methyl]-2,6-dimethoxyphenol
• IUPAC传统名: 4-[({[(2R,3R,5S)-2-(4-chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]methyl}amino)methyl]-2,6-dimethoxyphenol
• 别名: 4-[({[(2R*,3R*,5S*)-2-(4-chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methyl-3-pyrrolidinyl]methyl}amino)methyl]-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.046425
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.724074
• LogD (pH = 7.4): 0.8511625
• Log P: 2.4881058
• 摩尔折射率: 124.2195 cm^3
• 极化性: 48.781185 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.91
• LOG S: -3.33
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 6