2-({[(3R,4R)-4-(hydroxymethyl)-1-{2-[(4-methylphenyl)methyl]benzoyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 725338
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(C(=O)c2c(Cc3ccc(cc3)C)cccc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccccc1Cc1ccc(cc1)C)C
• InChI: InChI=1S/C24H32N2O3/c1-18-7-9-19(10-8-18)13-20-5-3-4-6-23(20)24(29)26-15-21(22(16-26)17-28)14-25(2)11-12-27/h3-10,21-22,27-28H,11-17H2,1-2H3/t21-,22-/m1/s1
• InChIKey: DYRYMHBEOWQLAY-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{2-[(4-methylphenyl)methyl]benzoyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{2-[(4-methylphenyl)methyl]benzoyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[2-(4-methylbenzyl)benzoyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9589572
• LogD (pH = 7.4): 0.6357181
• Log P: 2.2405975
• 摩尔折射率: 117.8713 cm^3
• 极化性: 44.894085 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.195634

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.33
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8