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

• ChemBase编号: 479942
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: N1(C(=O)c2cc(Cl)ccc2)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccc(c1)Cl)CC
• InChI: InChI=1S/C17H25ClN2O3/c1-2-19(6-7-21)9-14-10-20(11-15(14)12-22)17(23)13-4-3-5-16(18)8-13/h3-5,8,14-15,21-22H,2,6-7,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: RSQLJROMXWFUPV-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7202673
• LogD (pH = 7.4): -1.2756547
• Log P: 0.59623474
• 摩尔折射率: 92.6463 cm^3
• 极化性: 35.504906 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: 0.33
• LOG S: -3.28
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7