4-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxyphenol

• ChemBase编号: 386214
• 分子式: C17H26N2O5
• 平均质量: 338.39874
• 单一同位素质量: 338.18417194
• SMILES: N1(C(=O)c2cc(c(cc2)O)OC)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(c(c1)OC)O)C
• InChI: InChI=1S/C17H26N2O5/c1-18(5-6-20)8-13-9-19(10-14(13)11-21)17(23)12-3-4-15(22)16(7-12)24-2/h3-4,7,13-14,20-22H,5-6,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: JKMCAXYRKZZFHR-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxyphenol
• IUPAC传统名: 4-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxyphenol
• 别名: 4-{[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.670841
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.0145326
• LogD (pH = 7.4): -2.4213524
• Log P: -1.4303257
• 摩尔折射率: 91.537 cm^3
• 极化性: 34.941128 Å^3
• 极化表面积: 93.47 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: 6
• 质子供体: 3
• Log P: -1.01
• LOG S: -2.12
• 极化表面积: 93.47 Å^2
• 可自由旋转的化学键: 7