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

• ChemBase编号: 719818
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: N1(C(=O)c2ccc(cc2)OC)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)OC)C
• InChI: InChI=1S/C17H26N2O4/c1-18(7-8-20)9-14-10-19(11-15(14)12-21)17(22)13-3-5-16(23-2)6-4-13/h3-6,14-15,20-21H,7-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: NONTWFPYXUBHDP-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.721844
• LogD (pH = 7.4): -2.1271687
• Log P: -0.52228916
• 摩尔折射率: 89.5561 cm^3
• 极化性: 34.30547 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.46
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7