2-({[(3R,4R)-4-(hydroxymethyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 793179
• 分子式: C16H26N2O4S
• 平均质量: 342.45364
• 单一同位素质量: 342.16132832
• SMILES: N1(C(=O)c2oc(cc2)CSC)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(o1)CSC)C
• InChI: InChI=1S/C16H26N2O4S/c1-17(5-6-19)7-12-8-18(9-13(12)10-20)16(21)15-4-3-14(22-15)11-23-2/h3-4,12-13,19-20H,5-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: SATGBDVRZWTSFM-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[[((3R*,4R*)-4-(hydroxymethyl)-1-{5-[(methylthio)methyl]-2-furoyl}pyrrolidin-3-yl)methyl](methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.868803
• LogD (pH = 7.4): -2.2741277
• Log P: -0.66924876
• 摩尔折射率: 93.0108 cm^3
• 极化性: 35.42964 Å^3
• 极化表面积: 77.15 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: 5
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.43
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 8