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

• ChemBase编号: 610899
• 分子式: C12H26N2O4S
• 平均质量: 294.41084
• 单一同位素质量: 294.16132832
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](C1)CO)CN(CCO)C)CCC
• Canonical SMILES: CCCS(=O)(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• InChI: InChI=1S/C12H26N2O4S/c1-3-6-19(17,18)14-8-11(12(9-14)10-16)7-13(2)4-5-15/h11-12,15-16H,3-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: ZPLDEQSUURULFH-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.19465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.891104
• LogD (pH = 7.4): -3.2957988
• Log P: -1.6922339
• 摩尔折射率: 75.4198 cm^3
• 极化性: 30.239471 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -1.33
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7