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

• ChemBase编号: 589745
• 分子式: C12H24N2O2S
• 平均质量: 260.39616
• 单一同位素质量: 260.15584902
• SMILES: N1(C(=O)CSC)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CSCC(=O)N1C[C@H]([C@H](C1)CO)CN(CC)C
• InChI: InChI=1S/C12H24N2O2S/c1-4-13(2)5-10-6-14(7-11(10)8-15)12(16)9-17-3/h10-11,15H,4-9H2,1-3H3/t10-,11-/m1/s1
• InChIKey: JVZMBRLYRVTQAJ-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(methylthio)acetyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9380436
• LogD (pH = 7.4): -2.636837
• Log P: -0.5583077
• 摩尔折射率: 73.3589 cm^3
• 极化性: 28.525328 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.29
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6