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

• ChemBase编号: 645470
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1c(c2ccccc2)cccc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccccc1c1ccccc1)C
• InChI: InChI=1S/C22H30N2O2/c1-23(11-12-25)13-20-15-24(16-21(20)17-26)14-19-9-5-6-10-22(19)18-7-3-2-4-8-18/h2-10,20-21,25-26H,11-17H2,1H3/t20-,21-/m1/s1
• InChIKey: VDSYORDZBYVPSI-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7072737
• LogD (pH = 7.4): -1.2458069
• Log P: 1.9260118
• 摩尔折射率: 107.9 cm^3
• 极化性: 43.324314 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -2.7
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8