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

• ChemBase编号: 652165
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)C)ccc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccc(c1)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H30N2O3/c1-17-6-8-18(9-7-17)19-4-3-5-20(12-19)23(28)25-14-21(22(15-25)16-27)13-24(2)10-11-26/h3-9,12,21-22,26-27H,10-11,13-16H2,1-2H3/t21-,22-/m1/s1
• InChIKey: VUFADQDMEPPKAH-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4035258
• LogD (pH = 7.4): 0.19114946
• Log P: 1.7960289
• 摩尔折射率: 113.2703 cm^3
• 极化性: 44.49568 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -3.03
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7