[(3R,4R)-4-[(dimethylamino)methyl]-1-(propane-1-sulfonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 744034
• 分子式: C11H24N2O3S
• 平均质量: 264.38486
• 单一同位素质量: 264.15076364
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](C1)CO)CN(C)C)CCC
• Canonical SMILES: CCCS(=O)(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C11H24N2O3S/c1-4-5-17(15,16)13-7-10(6-12(2)3)11(8-13)9-14/h10-11,14H,4-9H2,1-3H3/t10-,11-/m1/s1
• InChIKey: SKFKFGFXQKMEOI-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(propane-1-sulfonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(propane-1-sulfonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(propylsulfonyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.415686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.295055
• LogD (pH = 7.4): -2.8115191
• Log P: -1.0021319
• 摩尔折射率: 69.1275 cm^3
• 极化性: 27.750069 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -1.45
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5