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

• ChemBase编号: 399670
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)c2ccc(cc2)CC)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1)CC)C
• InChI: InChI=1S/C18H28N2O3/c1-3-14-4-6-15(7-5-14)18(23)20-11-16(17(12-20)13-22)10-19(2)8-9-21/h4-7,16-17,21-22H,3,8-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: DTNBSGTUHSDTEE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(4-ethylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(4-ethylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(4-ethylbenzoyl)-4-(hydroxymethyl)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): -2.6061826
• LogD (pH = 7.4): -1.0115073
• Log P: 0.59337217
• 摩尔折射率: 92.7351 cm^3
• 极化性: 35.376644 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: 0.0
• LOG S: -2.85
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7