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

• ChemBase编号: 361385
• 分子式: C22H29ClN2O2
• 平均质量: 388.93086
• 单一同位素质量: 388.19175586
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1cc(O)ccc1)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1cccc(c1)O)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H29ClN2O2/c1-3-25-21(17-7-9-19(23)10-8-17)18(12-22(25,2)15-26)14-24-13-16-5-4-6-20(27)11-16/h4-11,18,21,24,26-27H,3,12-15H2,1-2H3/t18-,21+,22+/m1/s1
• InChIKey: NYSRRDYDQNEYTH-COPCDDAFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.1998274
• Log P: 2.852727
• 摩尔折射率: 111.2931 cm^3
• 极化性: 43.742706 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.092788
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.383438

Provided by Chembridge

• Log P: 4.28
• LOG S: -3.23
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3