1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 749966
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: N1(C(=O)CSc2ccccc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CSc1ccccc1)C
• InChI: InChI=1S/C17H26N2O3S/c1-18(7-8-20)9-14-10-19(11-15(14)12-21)17(22)13-23-16-5-3-2-4-6-16/h2-6,14-15,20-21H,7-13H2,1H3/t14-,15-/m1/s1
• InChIKey: XAEOLMCBPODLCK-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(phenylsulfanyl)ethanone
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(phenylthio)acetyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4268928
• LogD (pH = 7.4): -1.8322212
• Log P: -0.22733425
• 摩尔折射率: 94.8278 cm^3
• 极化性: 36.87848 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.08
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8