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

• ChemBase编号: 374594
• 分子式: C14H21ClN2O3S
• 平均质量: 332.84614
• 单一同位素质量: 332.09614122
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)C)c(ccs1)Cl
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1sccc1Cl)C
• InChI: InChI=1S/C14H21ClN2O3S/c1-16(3-4-18)6-10-7-17(8-11(10)9-19)14(20)13-12(15)2-5-21-13/h2,5,10-11,18-19H,3-4,6-9H2,1H3/t10-,11-/m1/s1
• InChIKey: VPEPJALEQOSVBA-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(3-chlorothiophene-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(3-chlorothiophene-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(3-chloro-2-thienyl)carbonyl]-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): -3.0472462
• LogD (pH = 7.4): -1.4525712
• Log P: 0.15230815
• 摩尔折射率: 84.7876 cm^3
• 极化性: 32.4416 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.05
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6