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

• ChemBase编号: 416926
• 分子式: C26H33ClN2O2
• 平均质量: 441.00542
• 单一同位素质量: 440.22305599
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1ccc(C#CCCO)cc1)(CO)C)CC
• Canonical SMILES: OCCC#Cc1ccc(cc1)CNC[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)CC)(C)CO
• InChI: InChI=1S/C26H33ClN2O2/c1-3-29-25(22-11-13-24(27)14-12-22)23(16-26(29,2)19-31)18-28-17-21-9-7-20(8-10-21)6-4-5-15-30/h7-14,23,25,28,30-31H,3,5,15-19H2,1-2H3/t23-,25+,26+/m1/s1
• InChIKey: VEOCVZFBWDDNDO-AFESJLNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.71607
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1590446
• LogD (pH = 7.4): 1.1232679
• Log P: 4.0064797
• 摩尔折射率: 126.515 cm^3
• 极化性: 50.021366 Å^3
• 极化表面积: 55.73 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: 4
• 质子供体: 3
• Log P: 4.29
• LOG S: -4.62
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 9