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

• ChemBase编号: 319643
• 分子式: C12H24N2O4
• 平均质量: 260.32996
• 单一同位素质量: 260.17360726
• SMILES: N1(C(=O)CO)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CO)C
• InChI: InChI=1S/C12H24N2O4/c1-13(3-4-18-2)5-10-6-14(12(17)9-16)7-11(10)8-15/h10-11,15-16H,3-9H2,1-2H3/t10-,11-/m1/s1
• InChIKey: WZGWOHVHKVGUBV-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-hydroxy-1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]ethanone
• 别名: 2-((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-pyrrolidinyl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.625582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.561144
• LogD (pH = 7.4): -3.9396245
• Log P: -2.3929138
• 摩尔折射率: 68.8758 cm^3
• 极化性: 26.82473 Å^3
• 极化表面积: 73.24 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: -2.93
• LOG S: 0.09
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7