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

• ChemBase编号: 432667
• 分子式: C25H35ClN2O3
• 平均质量: 447.01
• 单一同位素质量: 446.23362067
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1cc(c(cc1)OCC)CO)(CO)C)CC
• Canonical SMILES: CCOc1ccc(cc1CO)CNC[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)CC)(C)CO
• InChI: InChI=1S/C25H35ClN2O3/c1-4-28-24(19-7-9-22(26)10-8-19)21(13-25(28,3)17-30)15-27-14-18-6-11-23(31-5-2)20(12-18)16-29/h6-12,21,24,27,29-30H,4-5,13-17H2,1-3H3/t21-,24+,25+/m1/s1
• InChIKey: GROKSJGJABAWJF-ZODMCCGTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.421492
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.719815
• LogD (pH = 7.4): 0.61790407
• Log P: 3.443111
• 摩尔折射率: 127.3399 cm^3
• 极化性: 49.950077 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: 3.94
• LOG S: -3.9
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 7