2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylphenol

• ChemBase编号: 573557
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: N1(C(=O)c2c(cc(cc2)C)O)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1O)C)C
• InChI: InChI=1S/C17H26N2O4/c1-12-3-4-15(16(22)7-12)17(23)19-9-13(14(10-19)11-21)8-18(2)5-6-20/h3-4,7,13-14,20-22H,5-6,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: BXYLEZYGDXDOIG-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylphenol
• IUPAC传统名: 2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methylphenol
• 别名: 2-{[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylphenol

理论计算性质

JChem

• Acid pKa: 8.202361
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6568778
• LogD (pH = 7.4): -1.073038
• Log P: -0.49875027
• 摩尔折射率: 90.115 cm^3
• 极化性: 34.162704 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.53
• LOG S: -1.83
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 6