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

• ChemBase编号: 771507
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(c(c1)O)C)CC
• InChI: InChI=1S/C18H28N2O4/c1-3-19(6-7-21)9-15-10-20(11-16(15)12-22)18(24)14-5-4-13(2)17(23)8-14/h4-5,8,15-16,21-23H,3,6-7,9-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: XCOZIGOGLIIPRS-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9342375
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.107684
• LogD (pH = 7.4): -1.6576197
• Log P: -0.45074195
• 摩尔折射率: 94.8636 cm^3
• 极化性: 35.99783 Å^3
• 极化表面积: 84.24 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: 3
• Log P: -0.35
• LOG S: -2.08
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 7