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

• ChemBase编号: 352607
• 分子式: C24H33ClN2O3
• 平均质量: 432.98342
• 单一同位素质量: 432.21797061
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1ccc(cc1)OCCO)(CO)C)CC
• Canonical SMILES: OCCOc1ccc(cc1)CNC[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)CC)(C)CO
• InChI: InChI=1S/C24H33ClN2O3/c1-3-27-23(19-6-8-21(25)9-7-19)20(14-24(27,2)17-29)16-26-15-18-4-10-22(11-5-18)30-13-12-28/h4-11,20,23,26,28-29H,3,12-17H2,1-2H3/t20-,23+,24+/m1/s1
• InChIKey: HCFGFXFVKAAHLI-QDSKXPNFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.60909
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0060627
• LogD (pH = 7.4): 0.29503343
• Log P: 3.1635509
• 摩尔折射率: 122.0677 cm^3
• 极化性: 48.11416 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.99
• LOG S: -3.37
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 9